Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
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Session Overview |
Date: Friday, 20/Aug/2021 | |
9:00am - 9:50am | KN-28: 4th generation SR and XFEL facilities: new era in crystallography and material science Location: Terrace 2A Session Chair: Elena Boldyreva Aleksandr Blagov |
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ID: 1668
/ KN-28: 1
Plenary and keynote Invited lecture to session Keywords: 4th generation SR and XFEL facilities, cohirent diffraction and scattering Fourth-generation Synchrotron radiation and XFEL facilities: new era in crystallography and material science. National Research Center «Kurchatov Institute», Moscow, Russian Federation |
9:00am - 9:50am | KN-29: Crystal engineering of adaptive smart materials: from mechanical bending to self-healing Location: Terrace 2B Session Chair: Masaki Kawano Malla Reddy |
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ID: 1641
/ KN-29: 1
Plenary and keynote Invited lecture to session Keywords: mechanical properties, crystal engineering, plastic crystals, self-healing, piezoelectrics Crystal engineering of adaptive smart materials: from mechanical bending to self-healing Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, 741246, India |
9:00am - 9:50am | KN-30: Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis Location: Club A Session Chair: Julie Bouckaert Arockiasamy Arulandu |
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ID: 1878
/ KN-30: 1
Plenary and keynote Invited lecture to session Keywords: Atherosclerosis, ox-LDL receptor, drug discovery, LOX-1, scavenger receptor Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis 1International Centre for Genetic Engineering and Biotechnology, New Delhi, India; 2University of Arkansas for Medical Sciences and the Central Arkansas Veterans Healthcare System, Little Rock, Arkansas, United States; 3University of Arkansas for Medical Sciences, Little Rock, Arkansas, United States. |
9:50am - 10:20am | Morning break 6: Posters, coffee/tea Location: Exhibition and poster area |
10:20am - 12:45pm | MS-73: Machine learning in biological and structural sciences Location: Terrace 2B Session Chair: Rita Giordano Session Chair: Harold Roger Powell Invited: Melanie Vollmar (UK), Sergei Grudinin (France) |
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10:20am - 10:25am
ID: 1804 / MS-73: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 938 / MS-73: 2 Biological and macromolecular crystallography Invited lecture to session MS: Machine learning in biological and structural sciences Keywords: experimental phasing, machine learning, data triaging Predicting experimental phasing success for data triaging 1Diamond Light Source, Didcot, United Kingdom; 2Rosalind Franklin Institute, Didcot, United Kingdom 10:55am - 11:25am
ID: 1173 / MS-73: 3 All topics Invited lecture to session MS: Machine learning in biological and structural sciences Keywords: deep learning, protein structure prediction, geometric learning, end-to-end architectures, protein language models Deep learning entering the post-protein structure prediction era : new horizons for structural biology Univ. Grenoble Alpes, CNRS, Grenoble INP, LJK, 38000 Grenoble, France 11:25am - 11:45am
ID: 1196 / MS-73: 4 Biological and macromolecular crystallography Oral/poster MS: Machine learning in biological and structural sciences, Automation in bio-crystallography: tools, perspectives and applications Keywords: machine learning, quality indicators, data processing, ice rings, X-ray data How machine learning can supplement traditional quality indicators - and the human eye: A case study 1Universität Hamburg, Germany; 2Julius-Maximilians-Universität Würzburg, Germany 11:45am - 12:05pm
ID: 965 / MS-73: 5 Biological and macromolecular crystallography Oral/poster MS: Machine learning in biological and structural sciences Keywords: crystal structure prediction, machine learning, Gaussian process regression Learning structure-energy relationships for the prediction of molecular crystal structures University of Southampton, Southampton, United Kingdom 12:05pm - 12:25pm
ID: 869 / MS-73: 6 All topics Oral/poster MS: Machine learning in biological and structural sciences, Data-driven discovery in crystallography Keywords: machine learning, crystal descriptors, physical property prediction, RDF, radial distribution function New generalized crystallographic descriptors for structural machine learning University of Edinburgh, Edinburgh, United Kingdom 12:25pm - 12:45pm
ID: 341 / MS-73: 7 Bursary application Oral/poster MS: Machine learning in biological and structural sciences, XAS and crystallography allied for geomaterials and environmental problems, Disordered materials: spectroscopic and scattering techniques Keywords: XANES, pre-edge, Wannier function, MLFT, machine learning Analysis of pre-edge XANES spectra of Fe:SiO4 system by using machine learning methods. Southern Federal University, Rostov-on-Don, Russian Federation Bibliography
1. E. Gorelov, A.A. Guda, M.A. Soldatov, S.A. Guda, D. Pashkov, A. Tanaka, S. Lafuerza, C. Lamberti, A.V. Soldatov, MLFT approach with p-d hybridization for ab initio simulations of the pre-edge XANES, Radiation Physics and Chemistry, 2018, DOI: 10.1016/j.radphyschem.2018.12.025. 2. A. Martini, S. A. Guda, A. A. Guda, G. Smolentsev, A. S. Algasov, O. A. Usoltsev, M. A. Soldatov, A. L. Bugaev, Y. V. Rusalev, A. V. Soldatov, PyFitit: the software for quantitative analysis of XANES spectra using machine learning algorithms, Computer Physics Communications, 2019 3. A. A. Guda, S. A. Guda, K. A. Lomachenko, M. A. Soldatov, I. A. Pankin, A. V. Soldatov, L. Braglia, A. L.Bugaev, A. Martini, M. Signorile, E. Groppo, A. Piovano, E. Borfecchia, C. Lamberti, Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches, Catalysis Today, V. 336, 2019, P. 3-21, DOI: 10.1016/j.cattod.2018.10.071. 4. Guda, A.A., Guda, S.A., Martini, A., Bugaev A., Soldatov, M. A., Soldatov, A. V. & Lamberti, C. (2019). Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF. Radiation Physics and Chemistry. 108430. DOI: 10.1016/j.radphyschem.2019.108430. |
10:20am - 12:45pm | MS-74: Structural biology of receptors, signaling and membrane proteins Location: Club A Session Chair: SUSAN KAY BUCHANAN Session Chair: Michael Parker Invited: Robert Keenan (USA), Isabel Moraes (UK) |
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10:20am - 10:25am
ID: 1805 / MS-74: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1004 / MS-74: 2 Biological and macromolecular crystallography Invited lecture to session MS: Ultra-high resolution macromolecular crystallography and quantum biocrystallography, Structural biology of receptors, signaling and membrane proteins Keywords: Membrane Proteins, Photoreceptor, Receptor sensitization, Microbial rhodopsins Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization 1National Physical Laboratory, Teddington, TW11 0LW, UK; 2Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK; 3Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK 10:55am - 11:25am
ID: 1383 / MS-74: 3 Biological and macromolecular crystallography Invited lecture to session MS: Structural biology of receptors, signaling and membrane proteins Keywords: membrane protein biogenesis, cryo-EM, translocon, multi-pass, TMCO1 An ER translocon for multi-pass membrane protein biogenesis 1University of Chicago, Chicago, United States of America; 2University of California, San Francisco, United States of America 11:25am - 11:45am
ID: 1296 / MS-74: 4 All topics Oral/poster MS: CryoEM for macromolecules - from single particles to microcrystals, Structural biology of receptors, signaling and membrane proteins Keywords: GPCR, melanocortin, obesity, cryo-EM To eat or not to eat: Cryo-EM structure of melanocortin receptor 4 reveals mechanism of a “hunger switch” initiating satiety signaling. 1Department of Chemical and Structural Biology, Weizmann Institute of Science, Rehovot, Israel; 2Department of Developmental Biology and Cancer Research, The Hebrew University-Hadassah Medical School, Jerusalem, Israel; 3Centre for Endocrinology, William Harvey Research Institute, Barts and the London School of Medicine, Queen Mary, University of London, Charterhouse Square, London, UK; 4Faculty of Agriculture, The Hebrew University, Israel 11:45am - 12:05pm
ID: 809 / MS-74: 5 Biological and macromolecular crystallography Oral/poster MS: Structural biology of receptors, signaling and membrane proteins Keywords: Crystallography, Membrane Trafficking, Multidisciplinary, Mass Spectrometry, ISOLDE Unravelling the molecular architecture of the Commander assembly 1The University of Queensland, Brisbane, Australia; 2University of Melbourne, Melbourne, Australia; 3Cambridge Institute fo Medical Research, Cambridge, United Kingdom 12:05pm - 12:25pm
ID: 466 / MS-74: 6 Bursary application Poster MS: CryoEM for macromolecules - from single particles to microcrystals, Integrative structural biology: The next 50 years of the Protein Data Bank, Structural biology of receptors, signaling and membrane proteins Keywords: pore-forming toxin, bacterial proteins, membrane proteins, protein-membrane interactions Two-component pore formation by the novel CDCL proteins ALY short and ALY long from Elizabethkingia anophelis 1Department of Biochemistry and Molecular Biology, Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville, VIC, 3010, Australia; 2ACRF Rational Drug Discovery Centre, St. Vincent’s Institute of Medical Research, Fitzroy, VIC 3065, Australia ; 3Department of Microbiology and Immunology, University of Oklahoma, Health Sciences Center, Oklahoma City, OK 73104, USA Bibliography
Christie, M.P., Johnstone, B.A., Tweten, R.K., Morton, C.J., Parker, M.W. (2018). Cholesterol-dependent cytolysins: from water-soluble state to membrane pore. Biophys Rev, 10: 1337. https://doi.org/10.1007/s12551-018-0448-x 12:25pm - 12:45pm
ID: 689 / MS-74: 7 Biological and macromolecular crystallography Oral/poster MS: Structural biology of receptors, signaling and membrane proteins Keywords: Synergy, binding cooperativity, supramolecular ligands, structural dynamics Mechanistic insights into the synergistic activation ofthe RXR–PXR heterodimer by endocrinedisruptor mixtures 1Center for Structural Biology, Montpellier, France; 2Laboratoire de Spectrométrie de Masse Bioorganique, Strasbourg, France; 3Institut de Recherche en Cancérologie, Montpellier, France; 4Muséum National d'Histoire Naturelle, Paris, France |
10:20am - 12:45pm | MS-75: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Location: Club D Session Chair: Jan Ilavsky Session Chair: Semra IDE Invited: Masato Ohnuma (Japan), Elliot Paul Gilbert (Australia) |
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10:20am - 10:25am
ID: 1806 / MS-75: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 883 / MS-75: 2 Methods and instruments Invited lecture to session MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: food, SANS, USANS Characterising Food Materials and the Case for Extended q Scattering ANSTO, NSW, Australia 10:55am - 11:25am
ID: 1170 / MS-75: 3 Materials and minerals Invited lecture to session MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: Slow operand; labo-SAXS; Mo-target "Slow operand" measurements by laboratory small-angle X-ray scattering 1Hokkaido University, Sapporo, Japan; 2Ibaraki University, Hitachi, Japan; 3Rakuno Gakuen University, Ebetsu, Japan 11:25am - 11:45am
ID: 606 / MS-75: 4 Materials and minerals Oral/poster MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: Additive manufacturing; metals and alloys; structure; microstructure; in situ characterization; synchrotron; SAXS Breaking Bad: Towards Certifiable Additively Manufactured Alloys Using Post-Build Heat Treatment 1Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA; 2Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996, USA; 3Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 8, 114 28 Stockholm, Sweden 11:45am - 12:05pm
ID: 1090 / MS-75: 5 Materials and minerals Oral/poster MS: Nanocrystalline materials, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: Silver nanofluid, gold nanofluid, time-evolution, gas-aggregation cluster source, SAXS Time-evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer 1Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16, Prague, Czech Republic; 2Department of Macromolecular Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, Prague, 180 00, Czech Republic 12:05pm - 12:25pm
ID: 1166 / MS-75: 6 Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Small- and Wide-Angle Scattering for industrial materials far from equilibrium, Energy Materials Keywords: Ferroelectric, synchrotron, waxs, nanoparticles, thin film XRD, USAXS, SAXS and WAXS Investigations of ferroelectric PZN-4.5PT nanoparticles thin Films 1Laboratoire de Chimie et de Physique des Matériaux (LCPM), University Assane Seck of Ziguinchor (UASZ), Quartier Néma 2, BP 523, Ziguinchor, Senegal; 2Department of Physics & Astronomy, Provost Fellow (2019), Division of University Research, Rowan University, Oak Hall North 109, 201 Mullica Hill Road Glassboro, NJ 08028-1701; 3X-Ray Science Division, Advanced Photon Source, Argonne National Laboratory 9700 S. Cass Avenue, bldg 433A002, Lemont, IL 60439, USA; 4Univ Lyon, INSA-Lyon, LGEF, EA682 - 8 rue de la Physique, F-69621, Villeurbanne, France 12:25pm - 12:45pm
ID: 1165 / MS-75: 7 Materials and minerals Oral/poster MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: autonomous experimentation, liquid handling, industrial formulations, soft matter The nSoft Autonomous Formulation Laboratory: SANS/SAXS/WAXS Liquid Handling for Industrial Formulation Discovery National Institute of Standards and Technology, Gaithersburg, United States of America |
10:20am - 12:45pm | MS-76(59b): Crystal chemistry with emerging technology II Location: Club C Session Chair: Consiglia Tedesco Session Chair: Toru Asahi |
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10:20am - 10:25am
ID: 1807 / MS-76(59b): 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 860 / MS-76(59b): 2 Chemical crystallography, crystal structures Oral/poster MS: Crystal chemistry with emerging technology, Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: in situ synthesis; crystallization; kinetic; X-ray diffraction In situ study of chemical synthesis using high-energy X-ray diffraction on beamline I12 at Diamond Light Source Diamond Light Source Ltd., Didcot, United Kingdom 10:55am - 11:25am
ID: 336 / MS-76(59b): 3 Bursary application Oral/poster MS: High pressure crystallography, Solid state reactions and dynamics, Crystal chemistry with emerging technology Keywords: organometallic chemistry, B-H bond activation, pincer complexes, high-pressure crystallography The solid-state chemistry of rhodium(I) pincer complexes under extreme conditions. University of Warwick, Coventry, United Kingdom Bibliography
N/A 11:25am - 11:45am
ID: 807 / MS-76(59b): 4 Chemical crystallography, crystal structures Oral/poster MS: Graphs, tilings and crystal structures, Complex structures of minerals and inorganic materials, Solid state reactions and dynamics, Crystal chemistry with emerging technology Keywords: Disorder, Fuel Cells, Density Functional Theory, Fergusonite, Phase Transitions Insight into the Structural Variations of Fergusonite-Type Structures: Combined Experimental and Computational Studies 1School of Chemistry, The University of Sydney, New South Wales 2006, Australia; 2Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia; 3Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 2168, Australia; 4Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500 046, Telangana, India; 5School of Physics, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500 046, Telangana, India 11:45am - 12:05pm
ID: 896 / MS-76(59b): 5 Bursary application Oral/poster MS: Crystal chemistry with emerging technology, Crystallization mechanisms of small molecule systems Keywords: Na2W2O7; Czochralski technique; scintillators; elementary particles; luminescence Growth and spectroscopic studies of Na2W2O7 crystals doped with Ce+4 and Cr+3 ions, promising scintillation detectors of elementary particles Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation Bibliography
In last 5 years, indexed in Scopus and WebofSci, 4 publications by first authorship, 25 in total: 1.Grigorieva V.D., Ivannikova N.V., Ivanov I.M., Makarov E.P., Shlegel V.N. «Precursors preparation for growth of low-background scintillation crystals» AIP Conference Proceedings, 2018, Vol. 1921. 2.Grigorieva V.D., Shlegel V.N., Ivannikova N.V., Bekker T.B., Yelisseyev A.P., Kuznetsov A.B. «Na2Mo2O7 scintillating crystals: Growth, morphology and optical properties» Journal of Crystal Growth, 2019, 507, 31-37. 3.Grigorieva V.D., Shlegel V.N.; Borovlev Y.A.; Ryadun A.A.; Bekker T.B. “Bolometric molybdate crystals grown by low-thermal-gradient Czochralski technique” Journal of Crystal Growth, 2019, V. 523. P. 125144. 4.V.D. Grigorieva, V.N. Shlegel, Yu.A. Borovlev, T.B. Bekker, A.S. Barabash, S.I. Konovalov, V.I. Umatov, V.I. Borovkov, O.I. Meshkov “Li2100deplMoO4 crystals grown by low-thermal-gradient Czochralski technique” Journal of Crystal Growth, 2020, V. 552, 125913. 5.T. B. Bekker, N. Coron, F. A. Danevich, V. Ya. Degoda, A. Giuliani, V. D. Grigorieva, N. V. Ivannikova, M. Mancuso, P. de Marcillac, I. M. Moroz, C. Nones, E. Olivieri, G. Pessina, D. V. Poda, V. N. Shlegel, V. I. Tretyak, M. Velazquez «Aboveground test of an advanced Li2MoO4 scintillating bolometer to search for neutrinoless double beta decay of Mo-100» Astroparticle Physics, 2016, V. 72, pp. 38–45. 6.P. A. Popov, S. A. Skrobov, N. V. Mitroshenkov, V. N. Shlegel, V. D. Grigorieva, «Thermal Conductivity of Na2W2O7 Crystal» Physics of the Solid State, 2016, V. 58, No. 8, pp. 1716–1718. 7.Armengaud E., Augier C., Barabash A.S., Grigorieva V.D. et al. «Development of 100Mo-containing scintillating bolometers for a high-sensitivity neutrinoless double-beta decay search» European Physical Journal C, 2017, 77:785. 8.Shlegel V.N., Borovlev Yu.A, Grigoriev D.N., Grigorieva V.D., Danevich F.A., Ivannikova N.V., Postupaeva A.G., Vasiliev Ya.V. «Recent progress in oxide scintillation crystals development by low-thermal gradient Czochralski technique for particle physics experiments» Journal of Instrumentation, 2017, Volume 12 C08011. 9.Pandey Indra Raj, Kim H.J. , Lee H.S., Kim Y.D., Lee M.H., Grigorieva V.D., Shlegel V.N. «The Na2W2O7 crystal: a crystal scintillator for dark matter search experiment» European Physical Journal C, 2018, 78:973. 10.Solntsev V.P., Bekker T.B., Davydov A.V., Yelisseyev A.P., Rashchenko S.V., Kokh A.E., Grigorieva V.D., Park S.-H.. «Optical and Magnetic Properties of Cu-Containing Borates with "antizeolite" Structure» Journal of Physical Chemistry C, 2019, V. 123, I. 7, 21, 4469-4474. 11.Matskevich N.I., Shlegel V.N., Stankus S.V., Grigorieva V.D., Samoshkin D.A., Zaitsev V.P., Kuznetsov V.A. “New mixed oxides on the basis of bismuth niobate and lithium molybdate” Materials Today: Proceedings, 2019, 25, с. 367-369. 12.Alenkov V., Bae H.W., Beyer J., Grigoryeva V.D., Makarov E.P., Shlegel V.N. et al. «First results from the AMoRE-Pilot neutrinoless double beta decay experiment» European Physical Journal C, 2019, Volume 79, Issue 9, 791. 13.Armengaud, E., Augier, C., Barabash, Grigorieva V.D., A.S., Yakushev, E., Zolotarova, A.S. et al. “Precise measurement of 2ν2β decay of 100Mo with Li2MoO4 low temperature detectors: Preliminary results” AIP Conference Proceedings, 2019, 2165, 020005. 14.Armengaud E., Augier, C., Barabash A.S., Borovlev Yu.A., Grigorieva V.D., Makarov E.P., Shlegel V.N., Yakushev E., Zolotarova A.S. et al. “The CUPID-Mo experiment for neutrinoless double-beta decay: performance and prospects” European Physical Journal C, 2020, 80(1), 44. 15.Ryadun A.A., Rakhmanova M.I., Grigorieva V.D. «Photoluminescence properties of perspective bolometric crystals Na2Mo2O7 and Na2W2O7 grown by low-thermal-gradient Czochralski technique» Optical Materials, 2020, 99, 109537. 16.Degoda V.Y., Danevich F.A., Grigorieva V.D., Pogust G.P., Shlegel V.N., Stanovyy O. “Luminescence of Li2W1-0.05Mo0.05O4 crystal under X-ray excitation” Optik, 2020, 206, 164273. 17.Ryadun A.A., Rakhmanova M.I., Grigorieva V.D. «Effect of Cu doping on properties of PbMoO4 single crystals as materials for luminescence thermometry» Materials Technology, 2020. 18.Kowalczyk M., Ramazanova T.F., Grigoryeva V.D., Shlegel V.N., Kaczkan M., Fetliński B., Malinowski M. “Optical investigation of Eu3+ doped Bi12GeO20 (BGO) crystals” Crystals, 2020, 10(4), 285.. 19.Armengaud, E., Augier, C., Barabash, A.S., Borovlev Yu. A., Grigorieva V.D., Makarov E.P., Shlegel V.N., Yakushev, E., Zolotarova, A.S. et al. “Precise measurement of 2νββ decay of 100 Mo with the CUPID-Mo detection technology” European Physical Journal C, 2020, 80(7), 674. 20.Musikhin, A.E., Bespyatov, M.A., Shlegel, V.N., Grigorieva, V.D. "Thermodynamic properties and phonon density of states of Na2Mo2O7 using heat capacity measurements from 5.7 to 310 K” Journal of Alloys and Compounds, 2020, 830,154592. 21.I. Novoselov, O.V. Gileva, J.S. Choe, K.A. Shin, V.N. Shlegel’, V.D. Grigorieva, M.H. Lee, Y.Kim, H.K. Park «Preparation of Extra-pure Na2CO3 Powder with Crystallization Techniques for Low-Background Scintillation Crystal Growth» Inorganic Materials, 2020, 56(8), pp. 867-874. 22.S. Nagorny, C. Rusconi, S. Sorbino, J.W. Beeman, F. Bellini, L. Cardani, V.D. Grigorieva, L. Pagnanini, S. Nisi, I.I. Novoselov, S. Pirro, K. Schäffner, V.N. Shlegel “Na-based crystal scintillators for next-generation rare event searches” Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2020, 977, 164160. 23.Chunaev D.S., Lukanin V.I., Shukshin V.E., Zverev P.G., Shlegel V.N., Grigorieva V.D. «Stimulated Raman scattering in disodium ditungstate crystal» Laser Physics Letters, 2020, 17(1), 015801. 24.Matskevich N.I., Shlegel V.N., Stankus S.V., Grigorieva V.D., Samoshkin D.A., Zaitsev V.P., Kuznetsov V.A. “New mixed oxides on the basis of bismuth niobate and lithium molybdate” Materials Today: Proceedings, 2020, 25, с. 367-369. 25.Ryadun A.A., Rakhmanova M.I., Grigorieva V.D. “Optical properties of Pb2MoO5 and Pb2WO5 single crystals as materials for practical applications” Optik, 2020, 165912 12:05pm - 12:25pm
ID: 268 / MS-76(59b): 6 Bursary application Oral/poster MS: Crystal chemistry with emerging technology Keywords: semi-organic compounds, NLO properties, THG technique, correlation Correlation between structural studies and third order NLO properties of three new semi-organic compounds 1Abbes Laghrour Khenchela University, Khenchela, Algeria; 2Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036). France; 3Houari Boumédiène (USTHB)-Member of Algerian Academy of Sciences and Technology (AAST) Algiers. Algeria Bibliography
Falek. W, Benali-Cherif. R, Golea. L, Samai. S, Benali-Cherif. N, Bendeif. E.-E, Daoud. I. Journal of Molecular Structure. 1192 (2019) 132-144 « A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis » 12:25pm - 12:45pm
ID: 231 / MS-76(59b): 7 Bursary application Oral/poster MS: Perovskites, Phase transitions in complex materials (structure and magnetism), Crystal chemistry with emerging technology Posters only: Structure and phase transitions in advanced materials, Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Phase transitions, X-ray diffraction, Mössbauer spectrometry, Raman spectroscopy, UV– Vis spectroscopy Structural, magnetic and optical properties study of tellurium–based: Sr3–xPbxFe2TeO9 (0 ≤ x ≤ 2.25) double perovskites 1Laboratoire Rayonnement Matière et Instrumentation, S3M, FST, University Hassan 1er, 26000 Settat, Morocco; 2Materials Science and nano–engineering (MSN), University Mohammed VI Polytechnic, Lot 660 Hay Moulay Rachid, 43150 Ben Guerir, Morocco; 3Material Physics Laboratory, Faculty of Sciences and Techniques, Sultan Moulay Sliman University, B.P. 523, 23000 Beni–Mellal, Morocco; 4Department of Earth Sciences, Uppsala University, SE–752 36, Uppsala, Sweden Bibliography
A. El Hachmi, B. Manoun, M. Sajieddine, Y. Tamraoui, S. El Ouahbi. Synthesis, structural and optical properties of perovskites–type: Sr3Fe2+xMo1–xO9–3x/2 (x = 0.30, 0.45, 0.60, 0.75 and 1.00). Polyhedron 200 (2021) 115133. https://doi.org/10.1016/j.poly.2021.115133 A. El Hachmi, B. Manoun, Y. Tamraoui, S. Louihi, L. Bih, M. Sajieddine and P. Lazor. Structural and Mössbauer studies of Sr1.5Ca1.5Fe2.25Mo0.75O9–δ and Sr1.92Ca1.08Fe2.04W0.96O9–δ double perovskites. Journal of Structural Chemistry, 61, 861–872 (2020). https://doi.org/10.1134/S0022476620060049 El Hachmi, A., El Bachraoui, F., Louihi, S. et al. ‘Structural, Magnetic and Optical Properties Study of Tellurium–Based Perovskites: Sr3−xPbxFe2TeO9 (0 ≤ x ≤ 2.25)’. Journal of Inorganic and Organometallic Polymers and Materials, 30, 1990–2006 (2020). https://doi.org/10.1007/s10904-020-01446-4 |
10:20am - 12:45pm | MS-77(71b): Disordered materials: spectroscopic and scattering techniques II Location: 223-4 Session Chair: Simon Billinge Session Chair: Angela Trapananti Invited: Lars G. M. Pettersson (Sweden), Maxwell Terban (Germany) |
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10:20am - 10:25am
ID: 1808 / MS-77(71b): 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1343 / MS-77(71b): 2 All topics Invited lecture to session MS: Disordered materials: spectroscopic and scattering techniques Keywords: Reverse Monte Carlo, Spectroscopy, Diffraction SpecSwap-RMC: A Generalized RMC Approach to Structure, Combining Scattering and Spectroscopic Data Stockholm University, Stockholm, Sweden 10:55am - 11:25am
ID: 1304 / MS-77(71b): 3 All topics Oral/poster MS: Structure solution and poorly crystalline materials, Disordered materials: spectroscopic and scattering techniques Keywords: covalent organic frameworks (COFs), total scattering, pair distribution function (PDF) Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data 1Max Planck Institute for Solid State Research, Stuttgart, Germany; 2Department of Chemistry, Ludwig- Maximilians-Universität (LMU), Munich, Germany; 3Exzellenzcluster E-conversion, Garching, Germany and Center for NanoScience, Munich, Germany 11:25am - 11:45am
ID: 954 / MS-77(71b): 4 Materials and minerals Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: Total scattering, Pair distribution function analysis, disorder, nano-crystalization, battery electrode materials Order-disorder transitions in battery electrodes studied by operando X-ray scattering University of Southern Denmark, Odense M, Denmark 11:45am - 12:05pm
ID: 1164 / MS-77(71b): 5 Methods and instruments Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: Catalyst, Pair distribution function, X-ray absorption spectroscopy Insight into the structure of SiO2-supported Ni-Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering ETH Zurich, Zurich, Switzerland 12:05pm - 12:25pm
ID: 844 / MS-77(71b): 6 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials, Disordered materials: spectroscopic and scattering techniques Keywords: Single-Crystal Diffuse scattering; 3D-delta-PDF; short-range order; Hidden phases; Thermoelectrics Tuneable Local Structure in Thermoelectric Crystals University of Oxford, Oxford, United Kingdom 12:25pm - 12:45pm
ID: 814 / MS-77(71b): 7 Materials and minerals Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: oxide-glass structure; total scattering; Pair Distribution Function; EXAFS Structure of complex aluminosilicate oxide-glasses: the role of zinc intermediate element. 1University of Milan, Milano, Italy; 2ESRF The European Synchrotron, Grenoble, France; 3ISIS Pulsed Neutron and Muon Source, Didcot, UK; 4ALBA Synchrotron, Barcelona, Spain; 5University of Torino, Torino, Italy |
10:20am - 12:45pm | MS-78: Science meets art: X-ray spectrometry and X-ray diffraction in art and archaeology Location: Club H Session Chair: Gilberto Artioli Session Chair: Sebastian Bette Invited: Katrien Keune (Netherlands), Christoph Berthold (Germany) |
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10:20am - 10:25am
ID: 1809 / MS-78: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1485 / MS-78: 2 Materials and minerals Invited lecture to session MS: X-ray spectrometry and X-ray diffraction in art and archaeology Keywords: painting, cultural heritage, imaging, X-ray powder diffraction, synchrotron Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandts’ masterpiece The Night Watch in the Rijksmuseum. 1Rijksmuseum, Amsterdam, Netherlands, The; 2AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Belgium, 10:55am - 11:25am
ID: 1620 / MS-78: 3 Methods and instruments Invited lecture to session MS: X-ray spectrometry and X-ray diffraction in art and archaeology Keywords: Microdiffraction, Spectroscopy, Archaeometry, Microanalysis X-ray Microdiffraction of Cultural Heritage: Potentials und Limitations University of Tuebingen, CCA-BW, Tübingen, Germany 11:25am - 11:45am
ID: 1045 / MS-78: 4 All topics Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology Keywords: metal carboxylates, pigment-binder interactions, paintings, XRPD XRPD as a tool for the study of pigment-binder interactions: from metal formates to long-chain carboxylates 1Institute of Inorganic chemistry of the Czech Academy of Sciences, Husinec-Řež 1001, 250 68 Husinec-Řež, Czech Republic; 2Institute of Macromolecular Chemistry of the Czech Academy of Sciences, Heyrovského nám. 2, 162 06, Praha 6, Czech Republic 11:45am - 12:05pm
ID: 623 / MS-78: 5 Bursary application Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Nanocrystalline materials Keywords: X-ray diffraction; forensic science; fleshed bone; crystallographic parameters Effects of soft tissue on the crystallographic changes to bone mineral upon heating Keele University, Liverpool, United Kingdom Bibliography
No current publications 12:05pm - 12:25pm
ID: 789 / MS-78: 6 All topics Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Science meets art: Crystallography and cultural heritage Keywords: multidisciplinary study; synchrotron radiation; roman ink A multidisciplinary study unveils the nature of a Roman ink of the I century AD 1CERIC-ERIC, Basovizza, Trieste, Italy; 2Elettra Sincrotrone Trieste S.C.p.A, Basovizza, Trieste, Italy; 3Nuclear Science and Instrumentation Laboratory, Physics section, IAEA, Seibersdorf, Austria; 4Department of Engineering and Architecture, University of Trieste, Trieste, Italy; 5Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste, Italy; 6Museo Nazionale Atestino, Este, Padova, Italy 12:25pm - 12:45pm
ID: 841 / MS-78: 7 General interest Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: Transmission Electron Microscopy, EDT, Ancient artefact, Corrosion, Conservation A new tool for ancient artefact conservation studies: Electron Diffraction Tomography to study blue corrosion product in Chinese Bronze sample 1NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, 1050, Brussels, Belgium; 2Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, 56127, Pisa, Italy; 3Institute of Cultural Heritage, Shandong University, 72 Jimo Binhailu, Qingdao 266237, China |
10:20am - 12:45pm | MS-79(69b): Complex structures of minerals and inorganic materials Location: Club B Session Chair: Marie Colmont Session Chair: Sergey V. Krivovichev |
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10:20am - 10:25am
ID: 1810 / MS-79(69b): 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1185 / MS-79(69b): 2 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials Keywords: high pressure, electron density, theoretical structure factors Tracing electron density changes in langbeinite under pressure 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, Warszawa, 02-089, Poland; 2APS, University of Chicago, 9700 S Cass Ave, Bldg 434A, Argonne, IL 60439, USA; 3Institute of Geochemistry, Mineralogy and Petrology, Department of Geology, University of Warsaw, Żwirki i Wigury 93, Warszawa 02-089, Poland; 4Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, Honolulu, Hawaii 96822, USA 10:55am - 11:25am
ID: 1366 / MS-79(69b): 3 Chemical crystallography, crystal structures Oral/poster MS: Complex structures of minerals and inorganic materials, Quantum crystallographic studies on intra/inter-molecular interactions Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: High-resolution X-ray Diffraction, Experimental Electron Density Distribution, Minerals, QTAIM, Perovskites Experimental Electron Density Distribution and QTAIM Topological Analysis for the Perovskite Mineral: Sulphohalite – Na6(SO4)2FCl Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Poland. 11:25am - 11:45am
ID: 1310 / MS-79(69b): 4 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials Keywords: high pressure, charge redistribution, multipole model, atomic basin Direct observation of pressure induced charge density redistribution at ions in zeolite, hsianghualite University of Warsaw, Warsaw, Poland 11:45am - 12:05pm
ID: 680 / MS-79(69b): 5 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials, Function and application of porous crystals Keywords: Zeotype, ion-exchange, titanium, zirconium Structural studies of titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste University of Central Lancashire, Preston, United Kingdom 12:05pm - 12:25pm
ID: 155 / MS-79(69b): 6 Chemical crystallography, crystal structures Oral/poster MS: Complex structures of minerals and inorganic materials, Crystal chemistry with emerging technology, Non-covalent interactions in crystal engineering Keywords: Anion-π and Halide-Halide Non-Bonding Interactions; Crystal and Magnetic Structure; Halometallate Complex; Magneto-Structural Correlations; Three-Dimensional Magnetic Ordering, Ferroelectric, dielectric response. Crystal and Magnetic structures and Dielectric phase transition of the novel Organic-Inorganic Hybrid Halometallate compound: (quinuclidine)[FeCl4] 1ILL, Grenoble, France; 2CITIMAC, Universidad de Cantabria, Spain; 3Inorganic Chemistry, Universidad del Pais Vasco, EHU/UPV, Spain; 4Department of Chemistry, Universidade da Coruna, Spain |
10:20am - 12:45pm | MS-80: 4th generation SR and XFEL Facilities Location: Terrace 2A Session Chair: Makina Yabashi Session Chair: Sofia Diaz-Moreno Invited: Jean Susini (France) |
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10:20am - 10:25am
ID: 1811 / MS-80: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1560 / MS-80: 2 Methods and instruments Invited lecture to session MS: 4th generation SR and XFEL Facilities Keywords: DLSR, Synchrotron Radiation, coherence The ultra-low emittance synchrotron storage rings: a new paradigm for matter characterization. Synchrotron SOLEIL, Gif sur Yvette, France 10:55am - 11:15am
ID: 1243 / MS-80: 3 Methods and instruments Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Keywords: X-ray free-electron laser; nano-focusing, pump-probe, x-ray damage; Ultrafast structural changes in matter induced by intense X-ray free-electron laser pulses 1RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan.; 2Japan Synchrotron Radiation Research Institute, Kouto 1-1-1, Sayo, Hyogo 679-5198, Japan; 3University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan. 11:15am - 11:35am
ID: 1191 / MS-80: 4 All topics Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Pink-beam; serial femtosecond crystallography; de novo protein structure determination; X-ray crystallography; SFX; SAD; single-wavelength anomalous diffraction; XFEL; large-bandwidth Pink-beam serial femtosecond crystallography for accurate structure factor determination at an X-ray free electron laser 1Paul Scherrer Institut, Forschungstrasse 111, Villigen, 5232, Switzerland; 2Center for Free-Electron Laser Science, Notkestrasse 85, Hamburg, 22607, Germany 11:35am - 11:55am
ID: 159 / MS-80: 5 Methods and instruments Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Organism relevant temperature; Organism chemistry; Extremely Bright Sources; XFELs; Neutrons; Electrons Towards a structural biology at organism relevant temperature and chemical conditions University of Manchester, Manchester, United Kingdom 11:55am - 12:15pm
ID: 772 / MS-80: 6 Methods and instruments Oral/poster MS: Ptychography: present and near future, New applications of coherent scattering, 4th generation SR and XFEL Facilities Keywords: Coherence, X-rays, Ultrafast, dynamical, diffraction Ultrafast dynamical diffraction wavefronts in strained Si imagined with Tele-ptychography 1Eu XFEL GmbH, Schenefeld, Germany; 2Paul Scherrer Institute, Villigen PSI, Switzerland; 3Chalmers University of Technology, Gothenburg, Sweden; 4MAX IV, Lund University, Lund, Sweden ID: 874
/ MS-80: 7
Methods and instruments Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: hybrid photon-counting, X-ray detector, time-resolved, Cadmium Telluride Advances with EIGER2 (CdTe) detectors for Synchrotron and Laboratory Dectris Ltd, Baden-Daettwil , Switzerland |
12:45pm - 2:45pm | Lunch 6: Posters, lunches Location: Exhibition and poster area |
1:00pm - 2:30pm | ECA - SIG-11: ECA - SIG-11 Crystallography under Extreme Conditions Location: Club A |
1:00pm - 2:30pm | ECA - SIG-13: ECA - SIG-13 Molecular Structure and Chemical Properties Location: virtual |
1:00pm - 2:30pm | ECA - SIG-14: ECA - SIG-14 Dynamics, Disorder, Diffuse Scattering Location: Club D |
1:00pm - 2:30pm | ECA - SIG-2: ECA - SIG-2 Quantum Crystallography Location: Club H |
1:00pm - 2:30pm | ECA - SIG-9: ECA - SIG-9 Crystallographic Computing Location: virtual |
1:00pm - 2:30pm | ECA-1: ECA EC meeting 2 Location: Club C Session Chair: Udo Heinemann Session Chair: Arie van der Lee ECA EC meeting |
1:45pm - 2:45pm | ECA - SIG-7: ECA - SIG-7 Molecular Interaction and Recognition Location: virtual |
2:45pm - 3:50pm | SMS-6: Spectroscopy applied to electrochemistry: operando studies Location: Club C Session Chair: Jasper Rikkert Plaisier Session Chair: Dibyendu Bhattacharyya Invited: Moniek Tromp (The Netherlands), Mahalingam Balasubramanian (USA) |
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2:45pm - 2:50pm
ID: 1839 / SMS-6: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1411 / SMS-6: 2 All topics Invited lecture to session MS: Spectroscopy applied to electrochemistry: operando studies Keywords: novel operando XAS cell design Operando X-ray Absorption Spectroscopy probing Dynamic Processes in Batteries University of Groningen, Groningen, Netherlands, The 3:20pm - 3:50pm
ID: 559 / SMS-6: 3 Bursary application Oral/poster MS: In-situ and operando studies of battery materials, Spectroscopy applied to electrochemistry: operando studies, Energy Materials Keywords: Na-ion batteries, cathode materials, operando XAS, sodium iron titanites Operando diagnostics of cathode materials based on novel sodium iron titanites 1Smart Materials Research Institute, Southern Federal University, Rostov-on-Don, Russian Federation; 2Department of Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation Bibliography
1) Inna V. Lisnevskaya, Ksenia V. Myagkaya, Vera V. Butova, Victor V. Shapovalov, Yury V. Rusalev, Heba Y. Zahran, Ibrahim S. Yahia, Alexander V. Soldatov, Ceramics International 2020 46 (5) 6333-6341 DOI: 10.1016/j.ceramint.2019.11.109 2) Shukaev, I.L., Butova, V.V., Chernenko, S.V., Pospelov, A.A., Shapovalov, V.V., Guda, A.A., Aboraia, A.M., Zahran, H.Y., Yahia, I.S., Soldatov, A.V., Ceramics International, 2020 46 (4) 4416-4422 DOI: 10.1016/j.ceramint.2019.10.167 3) A.A. Guda, M. Chegerev, A. Starikov, V. Vlasenko, A. Zolotukhin, M. Bubnov, V. Cherkasov, V. Shapovalov, Yu. Rusalev, A. Tereshchenko, A. Trigub, A. Chernyshev, A. Soldatov, Materials Research Bulletin 2020 in press 4) Abdelaziz M.Aboraia, V.V.Shapovalov, K.Vetlitsyna-Novikova, A.A.Guda, V.V.Butova, H.Y.Zahran, I.S.Yahia, A.V.Soldatov, Journal of Physics and Chemistry of Solids 2020 136 109192, DOI: 10.1016/j.jpcs.2019.109192 5) M.V. Kirichkov, A.A. Guda, A.P. Budnyk, A.L. Bugaev, T.A. Lastovina, V.V. Shapovalov, S.A. Guda, A.L. Trigub, Yu.V. Rusalev, A.V. Chernyshev, C. Lamberti, A.V. Soldatov, Radiation Physics and Chemistry 2020, DOI: 10.1016/j.radphyschem.2018.11.021 6) Inna V. Lisnevskaya, Vera V. Butova, Yury V. Rusalev, Victor V. Shapovalov, Heba Y. Zahran, Ibrahim S. Yahia, Alexander V. Soldatov, Applied Physics A 2020 126 (168) DOI: https://doi.org/10.1007/s00339-020-3359-1 7) Lisnevskaya, I.V., Butova, V.V., Perebeinos, M.I., Myagkaya, K.V., Letovaltsev, A.O., Shapovalov, V.V., Zahran, H.Y., Yahia, I.S., Soldatov, A.V., Comments on Inorganic Chemistry 2019 39 (5) 270-286 DOI: 0.1080/02603594.2019.1643331 8) Chernyshev, A.V., Guda, A.A., Cannizzo, A., Solov'Eva, E.V., Voloshin, N.A., Rusalev, Y., Shapovalov, V.V., Smolentsev, G., Soldatov, A.V., Metelitsa, A.V., Journal of Physical Chemistry B 2019 123 (6) 1324-1331 DOI: 10.1021/acs.jpcb.8b11010 9) V.V. Butova, E.A. Bulanova, V.A. Polyakov, A.A. Guda, A.M. Aboraia, V.V. Shapovalov, H.Y. Zahran, I.S. Yahia, A.V. Soldatov, Inorganica Chimica Acta 2019 492 18-22 DOI: 10.1016/j.ica.2019.04.011 10) Vetlitsyna-Novikova, K.S., Butova, V.V., Pankin, I.A., Shapovalov, V.V., Soldatov, A.V., Journal of Surface Investigation 2019 13 787-792 DOI: 10.1134/S1027451019050173 11) D.A. Guk, O.O. Krasnovskaya, N.S. Dashkova, D.A. Skvortsov, M.P. Rubtsova, V.P. Dyadchenko, E.S. Yudina, M.A. Kosarev, A.V. Soldatov, V.V. Shapovalov, A.S. Semkina, K.Y. Vlasova, V.I. Pergushov, R.R. Shafikov, A.A. Andreeva, M.Ya. Melnikov, N.V. Zyk, A.G. Majouga, E.K. Beloglazkina, Dalton Transactions 2018 47 (48) 17357-17366 DOI: 10.1039/c8dt03164a 12) I.A. Pankin, A.A. Guda, N.A. Tumanov, Ya. Filinchuk, K.A. Lomachenko, A.L. Bugaev, S.A. Guda, V.V. Shapovalov, C. Lamberti, A.V. Soldatov, Journal of Alloys and Compounds 2018 735 277-284 DOI: 10.1016/j.jallcom.2017.11.062 13) V.V.Shapovalov, A.A.Guda, N.V.Kosova, S.P.Kubrin, O.A.Podgornova, A.Aboraia, C.Lamberti, A.V.Soldatov, Radiation Physics and Chemistry 2018 DOI: 10.1016/j.radphyschem.2018.11.019 14) P.V. Medvedev, M.A. Soldatov, V.V. Shapovalov, A.A. Tereshchenko, I.E. Gorban’, A.G. Fedorenko, A.V. Soldatov, JETP Letters 2018 108 (5) 318–325 DOI: 10.1134/S0021364018170083 15) V. V. Shapovalov, A. A. Guda, I. A. Pankin, A. Pohl, A. V. Soldatov, Journal of Structural Chemistry 2018 59 (7) 1719–1725 DOI: 10.1134/S0022476618070272 16) L.V. Guda, A.N. Kravtsova, S.P. Kubrin, M.I. Mazuritsky, M.V. Kirichkov, Yu.V. Rusalyov, V.V. Shapovalov, A.V. Soldatov, Journal of Structural Chemistry 2018 59 (8) 1921-1928 DOI: 10.1134/S0022476618080140 |
2:45pm - 5:10pm | MS-81: Nucleic acids and binding proteins structure and function Location: Club A Session Chair: Stephen Neidle Session Chair: Charles Bond Invited: Millie Georgiadis (USA), Liliya Yatsunyk (USA) |
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2:45pm - 2:50pm
ID: 1812 / MS-81: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 169 / MS-81: 2 Biological and macromolecular crystallography Invited lecture to session MS: Nucleic acids and protein - nuclear acid interactions Keywords: G-quadruplex DNA, i-motif, X-ray crystallography, ligand binding Non-canonical DNA structures and their interactions with small molecule ligands Swarthmore College, 500 College Ave, Swarthmore, PA, United States of America 3:20pm - 3:50pm
ID: 1564 / MS-81: 3 Biological and macromolecular crystallography Invited lecture to session MS: Nucleic acids and protein - nuclear acid interactions Keywords: Alien DNA; crystal structure; helical form; host-guest; unnatural base pair Structural properties of Alien DNA, an alternative genetic system 1Indiana University School of Medicine, Indianapolis, Indiana, United States of America; 2Foundation for Applied Molecular Evolution, Alachua, Florida, United States of America 3:50pm - 4:10pm
ID: 849 / MS-81: 4 Biological and macromolecular crystallography Oral/poster MS: Nucleic acids and protein - nuclear acid interactions Keywords: APE1, DNA repair, Exonuclease, Protein-Nucleic Acid Interaction, Protein-DNA complex APE1 Exonuclease Distinguishes Various DNA Substrates by an Induced Space-Filling Mechanism. 1Department of Biological Science and Technology, National Yang Ming Chiao Tung University, Hsinchu 30068, Taiwan; 2Institute of Molecular Medicine and Bioengineering, National Chiao Tung University, Hsinchu 30068, Taiwan; 3Department of Microbiology and Immunology, College of Medicine, National Cheng Kung University, Tainan, Taiwan; 4Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Hsinchu, 30068, Taiwan 4:10pm - 4:30pm
ID: 738 / MS-81: 5 Bursary application Oral/poster MS: Nucleic acids and protein - nuclear acid interactions, Structural biology of viruses - in memory of Michael Rossmann Special sessions: Exemplary practice in chemical, biological and materials database archiving Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: Hereditary breast cancer, BRCA1, BRCT, DNA binding region Structural characterization of clinically reported missense mutations identified in BRCA1 Tata Memorial Centre Advanced Centre for Treatment, Research and Education in Cancer, Mumbai, India Bibliography
Manuscript under preparation 4:30pm - 4:50pm
ID: 1306 / MS-81: 6 Biological and macromolecular crystallography Oral/poster MS: Nucleic acids and protein - nuclear acid interactions, Macromolecular machines and hybrid methods to crystallography Keywords: riboswitch, crystal phase transition, time-resolved crystallography, conformational space Solid-solid phase transition in adenine riboswitch crystals driven by large conformational changes induced by ligand 1Center for Structural Biology, Centre for Cancer Research, National Cancer Institute, Frederick, MD-21702, USA.; 2Optical Microscopy and Analysis Laboratory, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA.; 3X-ray Science Division, Argonne National Laboratory, Lemont, IL 60439, USA ID: 1500
/ MS-81: 7
Biological and macromolecular crystallography Poster MS: Nucleic acids and protein - nuclear acid interactions, Structural biology of eukaryotic immune systems, Structural biology of receptors, signaling and membrane proteins Keywords: crystal structure; immune system; nucleic acid Molecular mechanism of self-antigen recognition by the ligand binding domain of B cell inhibitory co-receptor CD72 1Department of Structural Biology, Medical Research Institute, Tokyo Medical and Dental University, Tokyo, Japan; 2RIKEN SPring-8 Center, Hyogo, Japan; 3Department of Immunology, Medical Research Institute, Tokyo Medical and Dental University, Tokyo, Japan |
2:45pm - 5:10pm | MS-82: Handling of big data in crystallography Location: 223-4 Session Chair: Wladek Minor Session Chair: Brinda Vallat |
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2:45pm - 2:50pm
ID: 1813 / MS-82: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1386 / MS-82: 2 Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography Keywords: protein crystallography, X-ray diffraction, reproducibility, big data IRRMC (https:// proteindiffraction.org): Impact on quality of structures in PDB UNIVERSITY OF VIRGINIA, Charlottesville, United States of America 3:20pm - 3:50pm
ID: 660 / MS-82: 3 Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography, High troughput vs. careful planning: How to get the best data? Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: FAIR, MX data, Gold Standard, Archiving A Gold Standard for the archiving of macromolecular diffraction data 1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY, USA; 2DECTRIS Ltd., Täfernweg 1,5405 Baden-Dättwil, CH; 3Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA; 4Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK 3:50pm - 4:15pm
ID: 1315 / MS-82: 4 All topics Oral/poster MS: Fragment screening - 1 project, 100 datasets, Handling of big data in crystallography, Data-driven discovery in crystallography Special sessions: Online crystallography: Tools, apps and web services Keywords: Auto-Rickshaw, Multiple dataset, AR, SAD, MRSAD Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron Australian Synchrotron, ANSTO, Clayton, Australia 4:15pm - 4:40pm
ID: 1582 / MS-82: 5 All topics Invited lecture to session Keywords: Covid-19, Advanced Information Systems, Structure validation Rapid response to biomedical challenges and threats 1University of Virginia, Charlottesville, United States of America; 2A. Mickiewicz University, Poznan, Poland; 3National Cancer Institute, United States of America; 4University of Warsaw, Warsaw, Poland; 5Poznan University of Technology, Poznan, Poland; 6k.-k Hofkristallamt, United States of America; 7Polish Academy of Sciences, Poland 4:40pm - 5:05pm
ID: 1044 / MS-82: 6 Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography Keywords: x-ray scattering, data transfer, computation Development of an on-the-fly data processing with information-lossless compression for CITIUS detectors at SPring-8 1RIKEN SPring-8 Center, Hyogo, Japan; 2Japan Synchrotron Radiation Research Institute, Hyogo, Japan |
2:45pm - 5:10pm | MS-83: High pressure crystallography Location: Terrace 2A Session Chair: Lars Ehm Session Chair: Jon Henry Eggert Session Chair: Vitali Prakapenka Session Chair: Przemyslaw Dera Merged sessions |
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2:45pm - 2:50pm
ID: 1814 / MS-83: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1683 / MS-83: 2 All topics Invited lecture to session MS: High pressure crystallography, Texture, strain and structure in metals and ceramics Keywords: high pressure, crystallography of materials Experimental measures of the orientation dependence of the B1-B2 transformation in shock-compressed MgO Johns Hopkins University, Baltimore, United States of America 3:20pm - 3:50pm
ID: 1370 / MS-83: 3 Physics and fundamental crystallography Invited lecture to session MS: High pressure crystallography Keywords: Dynamic compression, diamond anvil cell, X-ray imaging Simultaneous imaging and diffraction of phase transitions at intermediate compression rates 1DESY, Notkestrasse 85, 2260 Hamburg, Germany; 2Lawrence Livermore National Laboratory, 7000 East Avenue, L-041 Livermore, CA 94550, USA 3:50pm - 4:10pm
ID: 1119 / MS-83: 4 Physics and fundamental crystallography Oral/poster MS: High pressure crystallography Keywords: High, Pressure, Ice, Planetary, Interiors Phase Changes in Dynamically Compressed Water 1University of Rostock, Rostock, Germany; 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany; 3Laboratoire LULI, Ecole Polytechnique, Palaiseau, France; 4SLAC National Accelerator Laboratory, Menlo Park, USA; 5University of Oslo, Oslo, Norwa 4:10pm - 4:30pm
ID: 990 / MS-83: 5 Physics and fundamental crystallography Oral/poster MS: High pressure crystallography Keywords: Dynamic-compression, Ultrafast-diffraction, high-pressure, high-temperature Investigations of the high-pressure, high-temperature behaviour of Au using laser-driven dynamic compression Lawrence Livermore National Laboratory, Livermore, United States of America 4:30pm - 4:50pm
ID: 395 / MS-83: 6 Bursary application Oral/poster MS: High pressure crystallography Keywords: non-hydrostatic stress; x-ray diffraction; host-inclusion system; structure Mineral inclusions as models to characterize deviatoric stress in single crystals 1University of Pavia, Pavia, Italy; 2Istituto di Geoscienze e Georisorse, Padua, Italy; 3Elettra Sincrotrone, Basovizza, Trieste, Italy Bibliography
Luca Bindi Marta Morana "Twinning, Superstructure and Chemical Ordering in Spryite, Ag8(As3+0.50As5+0.50)S6, at Ultra-Low Temperature: An X-Ray Single-Crystal Study" Minerals 11, no. 3 (2021) 286. Ambra Pisanu, Mauro Coduri, Marta Morana, Yasemin O. Ciftci, Aurora Rizzo, Andrea Listorti, Mattia Gaboardi, Luca Bindi, Valentine I. E. Queloz, Chiara Milanese,Giulia Grancini, and Lorenzo Malavasi. “Exploring the role of halide mixing in lead-free BZA2SnX4 two dimensional hybrid perovskites”. In: Journal of Materials Chemistry A8.4 (2020), pp. 1875–1886. Marta Morana, Boriana Mihailova, Ross J. Angel, and Matteo Alvaro. “Quartz metastability at high pressure: what new can we learn from polarized Raman spec- troscopy?” In: Physics and Chemistry of Minerals 47.8 (2020), p. 34. Matteo Alvaro, Mattia L. Mazzucchelli, Ross J. Angel, Mara Murri, Nicola Campomenosi, Marco Scambelluri, Fabrizio Nestola, Andrey V. Korsakov, Anatoly A. Tomilenko, Federica Marone, and Marta Morana. “Fossil subduction recorded by quartz from the coesite stability field”. In: Geology 48.1 (2020), pp. 24–28. Fabrizio Nestola, Cyrena A. Goodrich, Marta Morana, Anna Barbaro, Ryan S. Jakubek, Oliver Christ, Frank E. Brenker, M. Chiara Domeneghetti, M. Chiara Dalconi, Matteo Alvaro, Anna M. Fioretti, Konstantin D. Litasov, Marc D. Fries, Matteo Leoni, Nicola P. M. Casati, Peter Jenniskens, and Muawia H. Shaddad. “Impact shock origin of diamonds in ureilite meteorites”. In: Proceedings of the National Academy of Sciences 117.41 (2020), pp. 25310–25318. Marta Morana and Luca Bindi. “(Cu1−xAgx)2Te (x ≈ 0.4)), a New Telluride from the Good Hope Mine, Vulcan, Colorado (U.S.A.” In: Minerals 9.3 (2019), p. 194. Mario Santoro, Kamil Dziubek, Demetrio Scelta, Marta Morana, Federico A. Gorelli, Roberto Bini, Michael Hanfland, Jérôme Rouquette, Francesco di Renzo, and Julien Haines. “Dense, Subnano Phase of Clustered O2”. In: The Journal of Physical Chemistry C 123.14 (2019), pp. 9651–9657. Marco Piazzi, Marta Morana, Marco Coïsson, Federica Marone, Marcello Campione, Luca Bindi, Adrian P. Jones, Enzo Ferrara, and Matteo Alvaro. “Multi-analytical characterization of Fe-rich magnetic inclusions in diamonds”. In: Diamond and RelatedMaterials 98 (2019), p. 107489. Luca Bindi, Frank N Keutsch, Marta Morana, and Federica Zaccarini. “Spryite, Ag8(As3+0.5As5+0.5)S6: structure determination and inferred absence of superionic conduction of the first As3+-bearing argyrodite”. In: Physics and Chemistry of Minerals 44.1 (2017), pp. 75–82. 4:50pm - 5:10pm
ID: 187 / MS-83: 7 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Crystallography using large volume presses and diamond anvil cells, High pressure crystallography Keywords: transition metal oxychloride; high pressure; phase transition; magnetic order; High-pressure low-temperature phase transitions and structural development in quasi-two-dimensional transition metal oxychlorides 1University of Bayreuth, Laboratory of Crystallography, Bayreuth, Germany; 2Carnegie Institution of Washington, Geophysical Laboratory, Washington DC, USA; 3Howard University, Washington DC, USA; 4Photon Sciences, Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany |
2:45pm - 5:10pm | MS-85: Science meets art: Crystallography and cultural heritage Location: Club H Session Chair: Alicja Rafalska-Lasocha Session Chair: Petr Bezdicka Invited: Koen Janssens (Belgium), Sebastian Bette (Germany) |
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2:45pm - 2:50pm
ID: 1815 / MS-85: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1423 / MS-85: 2 General interest Invited lecture to session MS: Science meets art: Crystallography and cultural heritage Keywords: X-ray powder diffraction, natural ultramarine, accessory minerals, paintings, pigments Fingerprinting Natural Ultramarine in 15th-17th century Netherlandish paintings 1University of Antwerp, Antwerp, Belgium; 2Royal Institute for Cultural Heritage, Brussels, Belgium; 3Fine Arts Museum, Brussels, Belgium; 4Rijksmuseum, Amsterdam, The Netherlands 3:20pm - 3:50pm
ID: 579 / MS-85: 3 All topics Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: Calcium, Carboxalate ligands, Structure elucidation, X-ray diffraction, Helical structures The variety of calcium bearing efflorescence phases - An explanation by crystal chemistry 1Max-Planck-Institute for Solid State Research, Stuttgart, Germany; 2State Academy of Art and Design, Stuttgart, Germany 3:50pm - 4:10pm
ID: 1183 / MS-85: 4 General interest Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: heptagonal symmetry, art, architecture, design Why is heptagonal symmetry so rare in art and architecture? Institut Européen des Membranes, Université de Montpellier, ENSCM, CNRS, Montpellier, France 4:10pm - 4:30pm
ID: 386 / MS-85: 5 All topics Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: Keywords: three-shell cluster; single crystal; intermetallic compound; lithium; magnesium Crystallography vs. human masterpiece: Li20Mg6Cu13Al42, Mg9Ni6Ga14 and Mg3Ni2Ga structures vs. ivory puzzle balls 1Ivan Franko National University of Lviv, Lviv, Ukraine; 2Częstochowa Jan Długosz University, Częstochowa, Poland; 3Karlsruhe Institute of Technology, Karlsruhe, Germany 4:30pm - 4:50pm
ID: 116 / MS-85: 6 General interest Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: Crystallographic Image Processing, Information Theory Information theory based symmetry classifications of more or less 2D periodic patterns in Islamic building ornaments and Hans Hinterreiter’s graphic art Portland State University, PORTLAND, Oregon, USA 4:50pm - 5:10pm
ID: 1053 / MS-85: 7 All topics Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: X-ray diffraction, X-ray microdiffraction, non-invasive analysis, miniature painting, metal soaps Laboratory X-ray powder diffraction as a useful tool for identification of pigments and degradation products in portrait miniatures painted on ivory 1Institute of Inorganic chemistry of the Czech Academy of Sciences, ALMA Laboratory, Husinec-Řež 1001, 250 68 Husinec-Řež, Czech Republic; 2Academy of Fine Arts in Prague, ALMA Laboratory, Veletržní 65, 170 00 Praha 7, Czech Republic |
2:45pm - 5:10pm | MS-86: Modular structure of inorganic and mineral compounds Location: Club D Session Chair: Isabella Pignatelli Session Chair: Berthold Stöger Invited: Olivier Perez (France), Marie Colmont (France) |
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2:45pm - 2:50pm
ID: 1816 / MS-86: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1626 / MS-86: 2 Materials and minerals Invited lecture to session MS: Modular structure of inorganic and mineral compounds Keywords: Composite, aperiodicity, non stoichiometry Designing Composite Spin Chain Structures Built up of Dimeric and Trimeric Polyhedral Units: The oxides A1+y[(Mn1-xCox)1-z◊z]O3 (A=Ca, Sr; x = 3/8). 1CRISMAT, CNRS-ENSICAEN,6 Bd du Maréchal Juin, 14050 Caen Cedex, France; 2Department of Chemistry, Visva-Bharati University, Santiniketan 731235, West Bengal, India 3:20pm - 3:50pm
ID: 863 / MS-86: 3 All topics Oral/poster MS: Modular structure of inorganic and mineral compounds Keywords: Diffraction enhancement of symmetry; modular structures; silicon carbide Diffraction enhancement of symmetry and modular structures 1Radboud University, Faculty of Science, Mathematics and Computing Science, Institute for Mathematics, Astrophysics and Particle Physics. Postbus 9010, 6500 GL Nijmegen, The Netherlands.; 2Université de Lorraine, Vandoeuvre lès Nancy, France 3:50pm - 4:15pm
ID: 653 / MS-86: 4 Materials and minerals Oral/poster MS: Modular structure of inorganic and mineral compounds Keywords: Keywords: cronstedtite; polytypism; layer stacking; X-ray diffraction; electron diffraction tomography Polytypism in cronstedtite; how various stacking sequences of layers affect diffraction pattern Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic 4:15pm - 4:40pm
ID: 773 / MS-86: 5 Materials and minerals Oral/poster MS: Modular structure of inorganic and mineral compounds, Complex structures of minerals and inorganic materials Keywords: beryllium pnictides; disordered structures; synchrotron radiation Binary beryllium pnictides: ordered and disordered coloring variants of the diamond structure Leipzig University, Faculty of Chemistry and Mineralogy, Leipzig, Germany |
2:45pm - 5:10pm | MS-87: Topological materials Location: Terrace 2B Session Chair: Yugui Yao Session Chair: Wenhui Duan Session Chair: Avadh B. Saxena Invited: Tomasz Dietl (Poland), Xiang Li (China) |
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2:45pm - 2:50pm
ID: 1817 / MS-87: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 641 / MS-87: 2 Physics and fundamental crystallography Invited lecture to session MS: Topological materials Keywords: crystallographic phase separation, chemical phase separation, spinodal decomposition, nematicity, dilute magnetic semiconductors Phase separations and nematicity of transition metal impurities 1International Research Centre MagTop, Insitute of Physics, Polisha Academy of Sciences, Warsaw, Poland; 2WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan 3:20pm - 3:50pm
ID: 604 / MS-87: 3 Physics and fundamental crystallography Invited lecture to session MS: Topological materials Keywords: high pressure, black phosphorus, phase transition, topological property Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal Beijing Institute of Technology, Beijing, China, People's Republic of 3:50pm - 4:10pm
ID: 1122 / MS-87: 4 Physics and fundamental crystallography Oral/poster MS: Topological materials Keywords: Skyrmion, topological defects, non-collinear magnetism Unconventional states and topological defects in Fe-langasite Zernike Institute for Advanced Materials, University of Groningen, The Netherlands 4:10pm - 4:30pm
ID: 693 / MS-87: 5 Bursary application Oral/poster MS: Topological materials Keywords: topological semimetals, quasiparticles, magnetic structures, YbMnSb2 Magnetic excitations and structure of the topological semimetal YbMnSb2 1University of Oxford, Oxford, United Kingdom; 2Institute of Physics, École Polytechnique Fédéral de Lausanne, Switzerland; 3School of Physical Science and Technology, ShanghaiTech University, China; 4Institut Laue Langevin (ILL), France Bibliography
[1] Wang, Y.-Y., Xu, S., Sun, L.-L., and Xia, T.-L. Physical Review Materials 2(2), 021201 February (2018). [2] Liu, J., Hu, J., Cao, H., Zhu, Y., Chuang, A., Graf, D., Adams, D. J., Radmanesh, S. M. A., Spinu, L., Chiorescu, I., and Mao, Z. Scientific Reports 6(1), 2016 [3] He, J. B., Fu, Y., Zhao, L. X., Liang, H., Chen, D., Leng, Y. M., Wang, X. M., Li, J., Zhang, S., Xue, M. Q., Li, C. H., Zhang, P., Ren, Z. A., and Chen, G. F. Physical Review B 95(4), 045128 January (2017). [4] Kealhofer, R., Jang, S., Griffin, S. M., John, C., Benavides, K. A., Doyle, S., Helm, T., Moll, P. J. W., Neaton, J. B., Chan, J. Y., Denlinger, J. D., and Analytis, J. G. Physical Review B 97(4), 045109 January (2018). [5] Qiu, Z., Le, C., Liao, Z., Xu, B., Yang, R., Hu, J., Dai, Y., and Qiu, X. Physical Review B 100(12), 125136 September (2019). [6] Soh, J.-R., Jacobsen, H., Ouladdiaf, B., Ivanov, A., Piovano, A., Tejsner, T., Feng, Z., Wang, H., Su, H., Guo, Y., Shi, Y., and Boothroyd, A. T. Physical Review B 100(14), 144431 October (2019). 4:30pm - 4:50pm
ID: 1849 / MS-87: 6 All topics Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Topological materials Keywords: Single crystals, Occupancy, Magnetism, Magnetic Topological Insulator Occupancy disorder and magnetism in tetradymite based topological insulators 1Technical University Dresden, Dresden, Germany; 2Institute for Solid State and Materials Physics, TU Dresden, Germany; 3Leibniz Institute for Solid State and Materials Research, Dresden, Germany; 4University of Amsterdam, Amsterdam, The Netherlands 4:50pm - 5:10pm
ID: 1847 / MS-87: 7 All topics Oral/poster MS: Topological materials Keywords: eudialyte group; mixed frameworks, ion migration; topology; isomorphism; zirconosilicates Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures 1Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 2Geological Institute, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 3Samara Center for Theoretical Materials Science, Samara State Technical University, Samara, Russian Federation; 4Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation; 5Faculty of Geology, Moscow State University, Vorobievy Gory, Moscow, Russian Federation; 6Nanomaterials Research Centre, Kola Science Center, Russian Academy of Sciences, Apatity, Russian Federation; 7Department of Crystallography, Institute of Earth Sciences, St Petersburg State University, St Petersburg, Russian Federation |
2:45pm - 5:10pm | MS-88: Quantum crystallography research Location: Club B Session Chair: Yu-Sheng Chen Session Chair: Katarzyna N. Jarzembska Invited: Sophie E. Canton (Hungary), Simon Grabowsky (Switzerland)
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2:45pm - 2:50pm
ID: 1818 / MS-88: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 790 / MS-88: 2 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography research Keywords: synchrotron X-ray diffraction, experimental charge density, quantum crystallography, environmental effects, drug molecules Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives University of Bern, Bern, Switzerland 3:20pm - 3:50pm
ID: 1565 / MS-88: 3 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science, Quantum crystallography research Keywords: time-resolved XAS and WAXS, large scale facilities Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays European XFEL, Schenefeld, Germany 3:50pm - 4:10pm
ID: 549 / MS-88: 4 Bursary application Poster MS: Quantum crystallography research, Solid state reactions and dynamics Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: photocrystallography, spectroscopy, coinage-metal complexes, time-resolved studies Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds 1University of Warsaw, Warsaw, Poland; 2Warsaw Institute of Technology, Poland Bibliography
Szarejko, D., Kaminski, R., Laski, P. & Jarzembska, K. N. Seed-skewness algorithm for X-ray diffraction signal detection in time-resolved synchrotron Laue photocrystallography (2020). J. Synchrotron Rad. 27, 405-413 4:10pm - 4:30pm
ID: 1248 / MS-88: 5 All topics Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions Keywords: non-innocent ligand; coordination compound, nickel, quantum crystallography Electronic structure of (MePh3P)2[NiII(bdtCl2)2] . (CH3)2SO and (MePh3P)[NiIII(bdtCl2)2], (bdtCl2 - 3,6-dichlorobenzene-1,2-dithiolate) STU Bratislava, Bratislava, Slovak Republic 4:30pm - 4:50pm
ID: 935 / MS-88: 6 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research Keywords: carbonyl interaction, quantum crystallography, NCI index, interaction energy, natural orbitals Unusual carbonyl interactions in co-crystals of urea and dicarboxylic acids 1University of Göttingen, Göttingen, Germany; 2Jagiellonian University in Krakow, Krakow, Poland |
2:55pm - 5:55pm | SF-6: Software Fayre 6 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán |
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3:55pm - 5:25pm | SMS-5: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Location: Club C Session Chair: Javier Perez Session Chair: Thomas Weiss Invited: Dina Schneidman (Israel), Thomas Grant (USA) |
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3:55pm - 4:00pm
ID: 1840 / SMS-5: 1 Introduction Oral/poster Introduction to session 4:00pm - 4:30pm
ID: 1136 / SMS-5: 2 Special Sessions Invited lecture to session Special sessions: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Keywords: small angle scattering; electron density; data analysis; algorithms; data validation and archival Representing low-resolution electron density maps from solution scattering data University at Buffalo, Buffalo, United States of America 4:30pm - 5:00pm
ID: 1049 / SMS-5: 3 Special Sessions Invited lecture to session Special sessions: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Keywords: protein dynamics, multi-state modeling Integrative modeling of structure and dynamics of macromolecules based on SAXS profiles and cross-linking mass spectrometry The Hebrew University of Jerusalem, Jerusalem, Israel |
5:10pm - 6:10pm | Afternoon break 6: Poster session C2, coffee/tea Location: Exhibition and poster area |
5:10pm - 6:10pm | Poster - 41 Receptors: Structural biology of receptors, membrane proteins Session Chair: SUSAN KAY BUCHANAN Session Chair: Michael Parker
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ID: 1968
/ Poster - 41 Receptors: 1
Poster session abstracts Poster Poster session abstracts ID: 709
/ Poster - 41 Receptors: 2
Bursary application Oral/poster MS: Structural biology of receptors, signaling and membrane proteins Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: RTKs; crystal structure; secondary structural changes; mutations; cancer; change in intramolecular interactions Structural anomalies in the Eph receptor due to clinically relevant mutations and the subsequent effect on kinase domain 1Advanced centre for Treatment, Research and Education in cancer, Kharghar, Navi Mumbai, Maharashtra – 410210,INDIA; 2Homi Bhabha National Institute, Training School Complex, Anushaktinagar, Mumbai, Maharashtra – 400094 ,INDIA. Bibliography
Comparative structural analysis of clinically relevant cancer mutations reported in EphA7 receptor tyrosine kinase*. *Manuscript in process. ID: 998
/ Poster - 41 Receptors: 3
Biological and macromolecular crystallography Poster MS: Structural biology of receptors, signaling and membrane proteins Keywords: NK cell; NKp30; B7-H6; glycosylation; oligomerization Influence of glycosylation on the structure of human natural killer cell receptor NKp30 in complex with its tumor ligand B7-H6 1Institute of Biotechnology CAS, v.v.i., Vestec, Czech Republic; 2Department of Biochemistry, Faculty of Science, Charles University Prague, Hlavova 8, 128 40 Praha, Czech Republic ID: 1467
/ Poster - 41 Receptors: 4
Biological and macromolecular crystallography Poster MS: Structural bioinformatics, Structural biology of eukaryotic immune systems, Structural biology of receptors, signaling and membrane proteins Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: TCR repertoire, cholesterol-dependent cytolysins, T cell epitopes, pneumolysin CD4+ T cell recognition of pneumolysin, a pore-forming cytolysin derived from Streptococcus pneumoniae presented by a common HLA allotype 1Monash Biomedicine Discovery Institute, Monash University, Clayton, Australia; 2Centre for Infectious Disease Control, National Institute for Public Health and the Environment, Bilthoven, The Netherlands; 3Cardiff University School of Medicine, Cardiff, United Kingdom ID: 1627
/ Poster - 41 Receptors: 5
Biological and macromolecular crystallography Poster MS: Structural biology of receptors, signaling and membrane proteins Keywords: CD160/BY55; HVEM/TNFRSF14; immune receptor; immunological synapse; receptor-ligand interaction Molecular characterization of the native (non-linked) CD160-HVEM protein complex revealed by initial crystallographic analysis 1Biomedical Research Center, Slovak Academy of Sciences, Bratislava, Slovak Republic; 2Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia; 3Division of Immune Regulation, La Jolla Institute for Immunology, La Jolla, CA, USA; 4Cancer Immunology Discovery, Pfizer Inc., San Diego, CA, USA ID: 1534
/ Poster - 41 Receptors: 6
Biological and macromolecular crystallography Oral/poster MS: Structural biology of receptors, signaling and membrane proteins, Structure guided drug design and antibiotic resistance targets Keywords: X-ray, Cryo-EM, drug design, membrane proteins Structure-based drug discovery enabled for membrane protein targets leadXpro AG, Villigen, Switzerland ID: 1453
/ Poster - 41 Receptors: 7
Biological and macromolecular crystallography Poster MS: Structural biology of receptors, signaling and membrane proteins, Protein design and engineering Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: antibody labeling, epitope insertion, antibody-assisted structural analysis, electron microscopy, protein crystallography Optimization of the NZ-1 labeling technique for the application to 3D structure analysis 1Graduated School of Medical Life Science, Yokohama-city University, Japan; 2Institute for Protein Research, Osaka University, Japan; 3Department of Antibody Drug Development, Tohoku University Graduate School of Medicine, Japan; 4New Industry Creation Hatchery Center, Tohoku University, Japan; 5Center for Computational Science, RIKEN, Japan; 6Life Science Center for Survival Dynamics, Tsukuba Advanced Research Alliance (TARA), University of Tsukuba, Japan ID: 1633
/ Poster - 41 Receptors: 8
Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics, CryoEM for macromolecules - from single particles to microcrystals, Structural biology of receptors, signaling and membrane proteins, Macromolecular machines and hybrid methods to crystallography, Structural bioinformatics Posters only: Hot structures of biological importance Keywords: cryoEM, bacterial toxins, phylogenetics, membrane proteins, pore-forming proteins Structure, function and evolution of the orally active insecticidal toxin complex, YenTc 1School of Chemistry and Molecular Bioscience, The University of Queensland, St Lucia, Australia; 2Institute for Molecular Bioscience, The University of Queensland; 3School of Biological Sciences, The University of Auckland; 4Institute for Glycomics; 5AgResearch NZ ID: 1729
/ Poster - 41 Receptors: 9
All topics Poster MS: Structural biology of receptors, signaling and membrane proteins Keywords: TLR signalling pathway Understanding the structural basis of TIR-domain assembly formation in TRAM- and TRIF- dependent TLR signalling the University of Queensland, St Lucia, Australia ID: 1920
/ Poster - 41 Receptors: 10
Poster sessions Poster Posters only: Structural biology of receptors, membrane proteins Keywords: Toll-like receptors, Negative-stain EM, TLR signaling Structural basis of higher-order assembly formation in Toll-like receptors 1,2 and 6 signaling pathway The University of Queensland, St Lucia, Australia |
5:10pm - 6:10pm | Poster - 42 Enzymes: Structural biology of enzymes Session Chair: Mirjam Czjzek
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ID: 1969
/ Poster - 42 Enzymes: 1
Poster session abstracts Poster Poster session abstracts ID: 250
/ Poster - 42 Enzymes: 2
Bursary application Oral/poster MS: Structural biology of eukaryotic immune systems, Structural biology of enzymes, mechanism and regulation Keywords: Mitochondria, Complex IV assembly, assembly factors, Structure, X-ray crystallography Structural characterisation of mitochondrial complex IV assembly factors 1School of Chemistry and The Bio21 Molecular Science and Biotechnology Institute, The University of Melbourne, Parkville, Australia; 2Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Clayton 3800, Australia; 3Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne 3086, Australia; 4Department of Biochemistry and Molecular Biology and The Bio21 Molecular Science and Biotechnology Institute, The University of Melbourne, Parkville, Victoria 3010, Australia; 5Diamond Light Source, Harwell Science and Innovation Campus, Didcot, UK Bibliography
1. Maghool, S.#, La Fontaine, S., & Maher, M. J. (2019). High-resolution crystal structure of the reduced Grx1 from Saccharomyces cerevisiae. Acta crystallographica. Section F, Structural biology communications, 75(Pt 5), 392–396. doi:10.1107/S2053230X19003327. #corresponding author 2. Maghool, S., Cooray, N., Stroud, D. A., Aragão, D., Ryan, M. T., & Maher, M. J. (2019). Structural and functional characterization of the mitochondrial complex IV assembly factor Coa6. Life science alliance, 2(5), e201900458. doi:10.26508/lsa.2019004583. 3. Maghool, S., La Fontaine, S., Roberts, B. R., Kwan, A. H., & Maher, M. J. (2020). Human glutaredoxin-1 can transfer copper to isolated metal binding domains of the P1B-type ATPase, ATP7B. Scientific Reports. Accepted. 4. Formosa, L.*, Maghool S.*, Sharpe, A. J., Reljic, B,. Muellner-Wong, L., Stroud, D. A., Maher, M. J., & Ryan, M. T. Structural and functional characterization of the mitochondrial complex IV assembly factor Coa7. * equal 1st author (manuscript in preparation). ID: 283
/ Poster - 42 Enzymes: 3
Bursary application Poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Allostery, Regulation, Kinases, Metabolites, Small Compounds Chemical biology and structural studies on the mechanism of regulation of phosphoinositide-dependent protein kinase 1 (PDK1) 1IBioBA - CONICET - Partner Institute of the Max Planck Society, Buenos Aires, Argentine Republic; 2Department of Internal Medicine I, Universitätsklinikum Frankfurt, Germany; 3Leloir Institute - CONICET, Buenos Aires, Argentine Republic; 4Department of Biological Sciences, National University of Singapore, Singapore; 5European Molecular Biology Laboratory (EMBL), DESY Hamburg, Germany Bibliography
Leroux AE, Gross LZF, Sacerdoti M & Biondi RM (2019); "Allosteric Regulation of Protein Kinases Downstream of PI3-Kinase Signalling", Book Chapter 12 from Adv Exp Med Biol, Vol. 1163, Jian Zhang and Ruth Nussinov (Editors), Protein Allostery in Drug Discovery, ISBN 978-981-13-8718-0; Gross LZF, Sacerdoti M, Piiper A, Zeuzem S, Leroux AE and Biondi RM. (2020), "ACE2, the Receptor that Enables the Infection by SARS‐CoV‐2: Biochemistry, Structure, Allostery and Evaluation of the Potential Development of ACE2 Modulators." ChemMedChem. Accepted Author Manuscript. doi:10.1002/cmdc.202000368; Ghode A, Gross LZF, Tee WV, Guarnera E, Berezovsky IN, Biondi RM and Anand GS. (2020). "Quantitating synergistic allostery in protein-ligand interactions." Biophys J. Accepted Author Manuscript. https://doi.org/10.1016/j.bpj.2020.09.019 ID: 890
/ Poster - 42 Enzymes: 4
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation, Macromolecular machines and hybrid methods to crystallography Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Bacterial oxidoreductases, disulfide bond, copper resistance Structure of the Caulobacter Crescentus suppressor of copper sensitivity protein C 1Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, Australia; 2Department of Biosciences, Durham University, UK; 3Vice-Chancellor’s Unit, University of Wollongong, NSW, Australia ID: 121
/ Poster - 42 Enzymes: 5
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: amidohydrolases, leukemia, Rhizobium etli, posttranslational modification The structural panorama of L-asparaginases includes an alien from nitrogen-fixing bacteria 1Faculty of Chemistry, A.Mickiewicz University, Poznan, Poland, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 2Faculty of Chemistry, Jagiellonian University, Cracow, Poland; 3Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland ID: 905
/ Poster - 42 Enzymes: 6
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: Cytidine Deaminase Mechanism, Metalloprotein Regulation. Plant RNA Editing Structures of a DYW domain shed first light on a unique plant RNA editing regulation principle 1Department of Botany, Graduate School of Science, Kyoto University, Kyoto, Japan; 2Helmholtz-Zentrum-Berlin (HZB), Berlin, Germany; 3Molekulare Botanik, Universität Ulm, Germany; 4IZMB – Institut für Zelluläre und Molekulare Botanik, Abt. Molekulare Evolution, University of Bonn, Bonn, Germany; 5University of Greifswald, Molecular Structural Biology, Greifswald, Germany ID: 987
/ Poster - 42 Enzymes: 7
Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics, Automation in bio-crystallography: tools, perspectives and applications, Integrative structural biology: The next 50 years of the Protein Data Bank, Structural biology of enzymes, mechanism and regulation Keywords: myeloperoxidase; glycosylation; crystal structure, N-glycans Seeing is believing: glycosylation in the crystal structure of human myeloperoxidase 1Centre National de REcherche Scientifique, Villeneuve d'Ascq, France; 2Laboratory of Pharmaceutical Chemistry and Analytical Platform, Faculty of Pharmacy, Université libre de Bruxelles, CP205/05, Boulevard du Triomphe, 1050 Brussels, Belgium ID: 982
/ Poster - 42 Enzymes: 8
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: SAXS, chemical crosslinking, crystallography, 14-3-3, Nedd4-2 14-3-3 protein dependent modulation of ubiquitin ligase Nedd4-2 1Intitute of physiology, CAS, Vestec, Czech Republic; 2Second Faculty of Medicine, Charles University in Prague, Czech Republic; 3Dept. of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Czech Republic ID: 798
/ Poster - 42 Enzymes: 9
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: oxidoreductase, bacillithiol, flavoprotein, structure, enzymology Bacillithiol disulfide reductase Bdr - insight into a new type of FAD-containing NADPH-dependent oxidoreductases 1University of Oslo, Department of Biosciences, Oslo, Norway; 2University of Oslo, Department of Chemistry, Oslo, Norway ID: 661
/ Poster - 42 Enzymes: 10
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: beta-elimination, pseudo-toroid, Molecular dynamic simulation, substrate aquisition Exploring Polysaccharide lyases of PL-5 family through the lens of structure, function, and dynamics 1National Institution of science education and research, Bhubaneswar, India; 2Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, Maharashtra, India ID: 1267
/ Poster - 42 Enzymes: 11
Biological and macromolecular crystallography Oral/poster MS: Nucleic acids and protein - nuclear acid interactions, Structural biology of receptors, signaling and membrane proteins, Structural biology of enzymes, mechanism and regulation, Macromolecular machines and hybrid methods to crystallography Keywords: DNA protein interactions, secretion system, bacterial conjugation, NMR structure, horizontal gene transfer Structural and functional characterization of a DNA binding protein of pIP501– a broad-host-range plasmid 1University of Graz, Graz, Austria; 2University of Stockholm, Stockholm, Sweden ID: 1433
/ Poster - 42 Enzymes: 12
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Cynaobacteria, Enzyme, Glutatione transferase, Glutathione, Methylglyoxal First crystallographic study of a glutathione transferase from cyanobacteria 1CRM2, UL, CNRS, Nancy, France; 2IAM, UL, INRAE, Nancy, France; 3I2BC, UPS, CNRS, CEA, Paris-Saclay, France ID: 1344
/ Poster - 42 Enzymes: 13
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: : Iron homeostasis; ferritin; Caenorhabditis elegans; X-ray crystallography, Cryo electron microscopy Structural insights into the ferroxidase and iron sequestration mechanisms of ferritin from Caenorhabditis elegans 1Bio21 Molecular Science and Biotechnology Institute, Parkville, Australia; 2Ian Holmes Imaging Centre, Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville, Victoria, Australia; 3The Florey Institute of Neuroscience and Mental Health, The University of Melbourne, Parkville, Victoria, Australia; 4Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia ID: 1446
/ Poster - 42 Enzymes: 14
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: electron transfer protein, iron-sulfur cluster, redox potential Precise Redox-dependent Structural Change of the plant-type Ferredoxin revealed by X-ray structures at 0.77 Å resolution, originated and propagating from the [2Fe-2S] cluster 1Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita city, Osaka 565-0871, Japan; 2School of Pharmaceutical Sciences, Wakayama Medical University, 25-1 Shichibancho, Wakayama city, Wakayama 640-8156, Japan ID: 1561
/ Poster - 42 Enzymes: 15
Poster sessions Poster Posters only: Structural biology of enzymes Keywords: Sinorhizobium meliloti, carbohydrate esterase, crystal, docking Crystal structure of carbohydrate esterase SmAcE1 from Sinorhizobium meliloti 1Department of Precision Medicine, Sungkyunkwan University, Suwon, Korea, Republic of Korea; 2Department of Chemistry, College of Natural Science, Sookmyung Women's University, Seoul, 04310, Republic of Korea ID: 1609
/ Poster - 42 Enzymes: 16
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: hypusination, deoxyhypusine synthase, rare diseases, translation factor, PTM Half way to hypusine. Structural characterization of human deoxyhypusine synthase. Małopolska Centre of Biotechnology, Jagiellonian University, Krakow, Poland ID: 1541
/ Poster - 42 Enzymes: 17
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Keywords: hyoscyamine 6β-hydroxylase, scopolamine biosynthesis, metalloenzymes On substrate binding cavity of hyoscyamine 6β-hydroxylase from devil’s trumpet 1Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poland; 2Department of Crystal Chemistry and Crystal Physics, Faculty of Chemistry, Jagiellonian University, Krakow, Poland; 3Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA; 4Macromolecular Crystallography, Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; 5Department of Chemistry and Biochemistry, University of South Carolina, Columbia, SC, USA ID: 1524
/ Poster - 42 Enzymes: 18
All topics Poster MS: Structural biology of enzymes, mechanism and regulation, Protein design and engineering Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: metalloenzymes, reaction mechanisms, reaction regioselectivity, computation Control of hydroxylation regioselectivity by hyoscyamine 6β-hydroxylase as revealed by crystallographic and QM/MM studies Jerzy Haber Institute of Catalysis and Surface Chemistry Polish Academy of Sciences, Krakow, Poland ID: 1487
/ Poster - 42 Enzymes: 19
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Heme metabolism; Electron transfer; Domain motion; Cofactor binding Domain movements of NADPH–cytochrome P450 oxidoreductase (CPR) are required for the smooth electron transfer from CPR to heme–heme oxygenase-1 (HO-1) complex 1Kurume University School of Medicine, Kurume, Japan; 2Kyushu Institute of Technology, Iizuka, Japan; 3Waseda University, Tokyo, Japan; 4University of Miyazaki, Miyazaki, Japan; 5Osaka University, Toyonaka, Japan ID: 1622
/ Poster - 42 Enzymes: 20
Biological and macromolecular crystallography Poster MS: Structural biology of enzymes, mechanism and regulation Keywords: ATP-grasp fold, phosphohistidine, magnesium ions, nucleotide Conservation of a glutamate residue in ATP-citrate lyase and succinyl-CoA synthetase University of Calgary, Calgary, Canada ID: 1472
/ Poster - 42 Enzymes: 21
Biological and macromolecular crystallography Poster MS: Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction, Structural biology of enzymes, mechanism and regulation Keywords: enzyme, crystallization, nucleation, microcrystals, X-ray diffraction Monitoring the crystallization of two enzymes in real time by dynamic light-scattering 1Université de Strasbourg, ARN, CNRS UPR9002, IBMC, Strasbourg, France; 2Institute for Biochemistry, Leipzig University, Leipzig, Germany; 3Université Grenoble Alpes, CEA, CNRS, IBS, Grenoble, France; 4Université de Strasbourg, IGBMC, CNRS UMR 7104, INSERM U 1258, Illkirch, France; 5Université Lyon 1, ENS Lyon, CNRS-UMR 5182, Lyon, France ID: 1719
/ Poster - 42 Enzymes: 22
Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: XFEL, Photosystem II, Water Oxidation Investigating The Structural Dynamics of the Water and Proton Channels Using snap-shots of Photosystem II HU-Berlin, Berlin, Germany |
5:10pm - 6:10pm | Poster - 43 Nucleic acid: Nucleic acids and binding proteins structure and function Session Chair: Charles Bond Session Chair: Stephen Neidle
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ID: 1970
/ Poster - 43 Nucleic acid: 1
Poster session abstracts Poster Poster session abstracts ID: 1505
/ Poster - 43 Nucleic acid: 2
Biological and macromolecular crystallography Poster MS: Nucleic acids and protein - nuclear acid interactions Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Protein-protein interaction, Forkhead Box O (FOXO) and p53 transcription factors, Analytical ultracentrifugation, NMR, Chemical cross-linking Biophysical characterization of the interaction between Forkhead Box O4 (FOXO4) and p53 transcription factors 1Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Prague, Czech Republic; 2Department of Structural Biology of Signaling Proteins, Division BIOCEV, Institute of Physiology of the Czech Academy of Sciences, 252 50 Vestec, Czech Republic; 3Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic; 4Department of Cell Biology, Faculty of Science, Charles University, Prague, Czech Republic ID: 1515
/ Poster - 43 Nucleic acid: 3
Biological and macromolecular crystallography Poster MS: Nucleic acids and protein - nuclear acid interactions Posters only: General (if it does not fit to any specific topics nor areas) Keywords: mismatched base pairs, metal ion, nucleic acid Structural basis for the specific binding between metal ion and chemically modified mismatched base pairs 1Department of Applied Chemistry, Faculty of Science, Tokyo University of Science, Tokyo 162-8601, Japan; 2Department of Material & Life Chemistry, Faculty of Engineering, Kanagawa University, Yokohama 221-8686, Japan; 3Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, Tokyo 102-8554, Japan ID: 1613
/ Poster - 43 Nucleic acid: 4
Biological and macromolecular crystallography Poster MS: Nucleic acids and protein - nuclear acid interactions, Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: RNA-dependent RNA polymerase, non-structural protein 5, tick-borne encephalitis virus Structural and Functional Studies of TBEV Non-Structural Protein 5 1Faculty of Science, University of South Bohemia in České Budějovice, České Budějovice, Czech Republic; 2Institute of Parasitology, Biology Center of the Czech Academy of Sciences, České Budějovice, Czech Republic ID: 1502
/ Poster - 43 Nucleic acid: 5
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: sp-d, lipopolysaccharide, protein, binding Lipopolysaccharide Recognition by human Surfactant Protein D. 1Keele University, Staffordshire, United Kingdom; 2EGA Institute for Women's Health, University College London, United Kingdom |
5:10pm - 6:10pm | Poster - 44 Art: Crystallography in art and archaeology Session Chair: Petr Bezdicka Session Chair: David Hradil
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ID: 1971
/ Poster - 44 Art: 1
Poster session abstracts Poster Poster session abstracts ID: 858
/ Poster - 44 Art: 2
Bursary application Poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Science meets art: Crystallography and cultural heritage Keywords: mercury carboxylates; lead carboxylates; metal soaps; saponification; XRPD; ssNMR; FTIR Characterization of metal carboxylates relevant for degradation of oil paintings by complementary XRPD and ssNMR 1Institute of Inorganic Chemistry of the Czech Academy of Sciences, ALMA Laboratory, Husinec-Řež 1001, 250 68 Husinec-Řež, Prague, Czech Republic; 2Department of Inorganic Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030/8, 128 43 Prague 2, Czech Republic; 3Institute of Macromolecular Chemistry of the Czech Academy of Sciences, Heyrovského nám. 2, 162 06 Praha 6, Czech Republic; 4Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, 182 21 Praha 8, Czech Republic Bibliography
1. Barannikov, R., Abuliasova L. Quantum-chemical electron-energy characteristics of cyanobiphenyls / Physical and Mathematical Sciences: proceedings of the 83rd Scientific and Technical Conference of Professors and Professors, Research Officers and Postgraduate Students (with international participation), Minsk, 4-15 February 2019/ Belarusian State University of Technology; – Minsk. – BTU, 2019; 57 – 58 https://elib.belstu.by/handle/123456789/28392 2. Abuliasova L., Barannikov, R. Anisotropy of electronic charge density in mesogenic compounds / ХХI Mendeleev Congress on General and Applied Chemistry. – Saint Petersburg 1, 330 / 2019 3. Abuliasova L., Barannikov, R., M.T. Alimbayeva M. Calculation of vibrational frequencies and intensities of IR absorption bands of mesogenic biphenyls. Molecular Engineering and Computational Modelling for Nano- and Biotechnology: From Nanoelectronics to Biopolymers: Intern. MECM Conference dedicated to the 75th anniversary of Prof. Boris F. Minaev. Cherkasy 2018/9 19-21 ID: 607
/ Poster - 44 Art: 3
General interest Oral/poster MS: Science meets art: Crystallography and cultural heritage Keywords: Wenzel Jamnitzer, perspective and geometry, Luca Pacioli, Leonardo, Johannes Kepler Meaning of Wenzel Jamnitzer’s treatise Perspectiva corporum regularium (Nürnberg, 1568) and its relationship to history of modern science Institute of Physics of the Czech Academy of Sciences, Praha 8, Czech Republic |
5:10pm - 6:10pm | Poster - 45 Minerals: Complex structures of minerals and inorganic materials Session Chair: Marie Colmont Session Chair: Sergey V. Krivovichev Session Chair: Milan Rieder
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ID: 1972
/ Poster - 45 Minerals: 1
Poster session abstracts Poster Poster session abstracts ID: 928
/ Poster - 45 Minerals: 2
Materials and minerals Poster MS: Complex structures of minerals and inorganic materials Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: new mineral; devilliersite; synchrotron radiation; The crystal structure of the new mineral devilliersite, Ca4Ca2Fe3+10O4[(Fe3+10Si2)O36] 1University of Innsbruck, Innsbruck, Austria; 2University of Silesia, Sosnowiec, Poland; 3Ben-Gurion University of the Negev, Beer-Sheva, Israel ID: 717
/ Poster - 45 Minerals: 3
Bursary application Oral/poster MS: Complex structures of minerals and inorganic materials Keywords: clay, chamotte, mullite, refractoriness Formulation of clay refractory bricks: influence of the nature of chamotte and the alumina content in the clay Université Joseph KI ZERBO, Ouagadougou, Burkina Faso Bibliography
[1] Jacques Poirier : Les céramiques réfractaires de l’élaboration aux propriétés d’emploi. Verres Céramiques et Composites. Volume 1, 28-42, (2011). https:// reue-vcc.univ-setif.dz [2] Abla Mecif, Julien Soro, Abdelhamid Harabi, Jean Pierre Bonnet : Preparation of Mullite‐ and Zircon‐Based Ceramics Using Kaolinite and Zirconium Oxide: A Sintering Study. Journal of the American Ceramic Society 93 (5), 1306-1312, 2010. https://doi.org/10.1111/j.1551-2916.2009.03595.x [3] Bahia Rabehi : Evaluation des propriétés réfractaires et cimentaires du kaolin de Djebel Debbagh. Thèse de l’université de M’Hamed Bougara-Boumerdes ; (2013). http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/1259 [4] Edwige Yeugo-Fogaing, Marc Huger, Thierry Chotard, Christian Gault : Caractérisation de l'endommagement d'origine thermique de réfractaires de type électrofondu par techniques acoustiques à haute température. Matériaux 2006, Dijon, France. 7 p. https://hal.archives-ouvertes.fr/hal-00144564 [5] G. Aliprandi : Matériaux réfractaires et céramiques techniques. Editions Septima, Paris (1979). ID: 484
/ Poster - 45 Minerals: 4
Bursary application Poster MS: Complex structures of minerals and inorganic materials, Combination of X-ray and electrons for structure characterization Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Ilmenite; High energy ball milling; Acid; Microstructure; Photocatalytic Structural analysis of ilmenite concentrates treated by acid-assisted high energy ball milling Universidad Industrial de Santander, Bucaramanga, Colombia Bibliography
[1] Y.H. Cheb, J. Non-Cryst. Solids 357 (2011) 136. [2] D. Cañas, G. Gauthier, J. Pedraza Photochem. Photobiol. Sci 18 (2019) 912. [3] Q. Wang, J. Lian, Y. Bai, J. Hui, J. Zhong, J. Li, N. An, J. Yu, F. Wang, Mater. Sci. Semicond. Process 40 (2015) 418. [4] K. Hashimoto, H. Irie, A. Fujishima Jpn. J. Appl. Phys. 44 (2005) 8269. [5] P. Parapari, M. Irannajad, A. Mehdilo, Miner. Eng 92 (2016) 160. ID: 431
/ Poster - 45 Minerals: 5
Bursary application Oral/poster MS: Complex structures of minerals and inorganic materials, Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Structure and phase transitions in advanced materials, Materials and minerals (if it does not fit to any specific topics) Keywords: Keywords: Minerals; Superionic; Phase transitions; Raman analysis; PXRD Investigation of structural phase transitions and superionic property of a Vanthoffite mineral, Na6Co(SO4)4 Indian Institute of Science, Bangalore, India, Bangalore, India Bibliography
Dutta, A., Swain, D., Sunil, J., Narayana, C. and Guru Row, T.N., 2020. Minerals to Functional Materials: Characterization of Structural Phase Transitions and Raman Analysis of a Superionic Phase in Na6Co (SO4) 4. Inorganic Chemistry, 59(12), pp.8424-8431. (https://doi.org/10.1021/acs.inorgchem.0c00849) ID: 652
/ Poster - 45 Minerals: 6
Bursary application Oral/poster MS: Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Raman spectra, crystal structure, single-crystal XRD, roméite-group, bond-valence Raman, crystallographic and chemical characterization of roméite-group minerals. 1São Carlos Institute of Physics, Av. Trabalhador São-carlense, 400, Pq. Arnold Schimidt – CEP 13566-590, São Carlos-SP - Brazil; 2Institute of Geosciensces, Rua do Lago, 562, Butantã – CEP 05508-080, São Paulo–SP - Brazil Bibliography
LOPES, Gérson Anderson de Carvalho. Descrição e caracterização cristaloquímica de minerais do grupo da romeíta. 2019. Dissertação (Mestrado em Física Aplicada) - Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, 2019. doi:10.11606/D.76.2019.tde-16102019-135855. Acesso em: 2021-03-20. SILVA, M. P. ; MOURA, H. P. ; LOPES, G. A. C. ; COSTA, J. A. ; FONSECA FILHO, H. D. da . MINERALOGIA DE MATERIAL CONSTRUTIVO DO SÉCULO XVIII: A IGREJA DE PEDRA DE MAZAGÃO VELHO (AMAPÁ-BRASIL). PERIÓDICO TCHÊ QUÍMICA (MEIO ELETRÔNICO), v. 16, p. 806-810, 2019. RAMOS, G. Q. ; ALMEIDA, S. S. M. S. ; BEZERRA, R. M. ; LOPES, G. A. C. ; FONSECA FILHO, H. D. da . Mineral composition of leaves, ethanolic leaf extract and infusions of A. occidentale L. from Amazon in Northern Brazil. Mintage Journal of Pharmaceutical & Medical Sciences, v. 6, p. 8-11, 2017. ID: 1424
/ Poster - 45 Minerals: 7
Chemical crystallography, crystal structures Poster MS: Modular structure of inorganic and mineral compounds, Complex structures of minerals and inorganic materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: crystal structure, oxidotellurates, modular structure Cd4Te5O14, consisting of [Te5O14]-chains, a novel structure element for oxidotellurates(IV) TU Vienna, Vienna, Austria ID: 695
/ Poster - 45 Minerals: 8
Materials and minerals Oral/poster MS: Modular structure of inorganic and mineral compounds Keywords: intercalation compounds, arsenic(III) oxide, alkali halides Water induced variety of arsenic(III) oxide intercalates with alkali chlorides Warsaw University of Technology, Warszawa, Poland ID: 681
/ Poster - 45 Minerals: 9
Bursary application Poster MS: Complex structures of minerals and inorganic materials Posters only: Structure and phase transitions in advanced materials Keywords: immobilization of high-level waste, crystal structures, X-ray phase analysis Study of the NdO1.5-TiO2-ZrO2 ternary system of potential matrices for the immobilization of actinide wastes IGEM, Moscow, Russian Federation Bibliography
•Ulanova A.S., Marchenko E.I., Eremin N.N. «A new self-consistent interatomic potential set for structure modeling of monazites and xenotimes with variable composition», Minerals: Structure, Properties, Methods of Investigation, серия Springer Proceedings in Earth and Environmental Sciences. (2019) •Muromtsev N.A., Eremin N.N., Ulanova A.S., Marchenko E.I. «Crystallochemical analysis of actinoids diffusion path in the structures of light rare earth monazites», Minerals: Structure, Properties, Methods of Investigation, серия Springer Proceedings in Earth and Environmental Sciences. (2019) •Eremin N.N., Marchenko E.I., Mikhailova P.S., Ulanova A.S. "Theoretical evaluation of the energetics of the incorporation of plutonium impurities into phosphates with the structure of monazite, xenotime and rhabdophane", Problems of crystalology, series Issue 7, p. 16-29. (2019) ID: 812
/ Poster - 45 Minerals: 10
Materials and minerals Oral/poster MS: Modular structure of inorganic and mineral compounds, Complex structures of minerals and inorganic materials Keywords: shape memory, force induced reorientation, Ni2MnGa, twinning Ni2MnGa shape memory alloy studied by x-ray diffraction measured in-situ in tension 1Charles University, Praha, Czech Republic; 2Institute of Physics of Czech Academy of Sciences, Praha, Czech Republic ID: 1144
/ Poster - 45 Minerals: 11
Materials and minerals Poster MS: Complex structures of minerals and inorganic materials Keywords: Tourmaline, Mӧssbauer spectroscopy, structural formula, Fe disorder 57Fe Mössbauer spectroscopy study of the Fe-bearing, Ge,Ga-rich synthetic tourmalines 1Shubnikov Institute of Crystallography of FSRC “Crystallography and Photonics” RAS, Moscow, Russian Federation; 2D.S. Korzhinskii Institute of Experimental Mineralogy RAS, Chernogolovka, Russian Federation; 3Faculty of Geology, Moscow State University, Moscow, Russian Federation ID: 351
/ Poster - 45 Minerals: 12
Bursary application Poster MS: Complex structures of minerals and inorganic materials, Non-covalent interactions in crystal engineering, Application of electron crystallography to functional materials Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Complex, Antiprism, Co-crystal, Schiff base, Heteronuclear Co-crystal structure of a dinuclear (Zn-Y) and a trinuclear (Zn-Y-Zn) complexes derived from a Schiff base ligand 1Université Cheikh Anta DIOP de Dakar, Dakar, Senegal; 2Instituto de Física de São Carlos, Universidade de São Paulo, CP 369, 13.560-970, São Carlos, SP, Brazil; 3Facultad de Química, General Flores 2124, UdelaR, Montevideo, 11800, Uruguay; 4Department of Chemistry, University of Nouakchott, Nouakchott, 130301, Mauritania Bibliography
1. Co-crystal structure of a dinuclear (Zn-Y) and a trinuclear (Zn-Y-Zn) complexes derived from a Schiff base ligand M. Sarr, M. Diop, I. E. Thiam, M. Gaye, A. H. Barry, N. Alvarez, J. Ellena, Eur. J. of Chem., 2018, 9 (2), 67-73. 2. Costes, J. P.; Dahan, F.; Dupuis, A.; Laurent, J. P. Inorg. Chem. 1997, 36, 4284-4286. 3. Han, S. D.; Zhao, J. P.; Chen, Y. Q.; Liu, S. J.; Miao, X. H.; Hu, T. L.; Bu, X. H. Cryst. Growth Des. 2014, 14, 2-5 ID: 325
/ Poster - 45 Minerals: 13
Bursary application Poster MS: Complex structures of minerals and inorganic materials Keywords: Schiff base, Complexes, Crystal structure Copper(II) and zinc(II) complexes based on azo Schiff base ligand: Synthesis, crystal structure and photoisomerization study 1Moulay Ismail University faculty of Science Meknes, Meknes, Morocco; 2Université d’Angers, France Bibliography
1- Slassi S, El-Ghayoury A, Aarjane M, Yamni K, Amine A. New copper(II) and zinc(II) complexes based on azo Schiff base ligand: Synthesis, crystal structure, photoisomerization study and antibacterial activity. Applied Organometallic Chemistry, e5503, 2020. DOI.: 10.1002/aoc.5503 2- Siham Slassi, Mohammed Aarjane, Khalid Yamni, Amina Amine, Synthesis, Crystal structure, DFT calculations, Hirshfeld surfaces, and Antibacterial activities of Schiff base based on imidazole, Journal of molecular structure. 2019, 1197, 547-554. DOI: 10.1016/j.molstruc.2019.07.071. ID: 703
/ Poster - 45 Minerals: 14
Bursary application Oral/poster MS: Modular structure of inorganic and mineral compounds, Texture, strain and structure in metals and ceramics, Complex structures of minerals and inorganic materials Posters only: Porous materials, Crystallography in industry and applied sciences, Materials and minerals (if it does not fit to any specific topics) Keywords: Clay; development ; geopolymer ; characterization ; building Geopolymers based on some clay from Burkina Faso : preparation and characterization 1University Joseph Ki-Zerbo, Ouagadougou, Burkina Faso; 2Institut of Research in Ceramique (IRCER) Bibliography
1- Yeri Dah-Traoré, Lamine Zerbo, Mohamed Seynou, Raguilnaba Ouedraogo, Mechanical, Microstructural and Mineralogical Analyses of Porous Clay Pots Elaborated with Rice Husks, Journal of Minerals and Materials Characterization and Engineering, 2018, 6, 257-270 2- Brahima SORGHO, Boubié GUEL, Lamine ZERBO, Moussa GOMINA et Philippe BLANCHART ; A study of adsorption of cadmium, copper and lead by two clays from Burkina Faso ; Int. J. Biol. Chem. Sci. 12(6): 2933-2950, 2018 3- Issiaka Sanou, Mohamed Seynou, Lamine Zerbo, Raguilnaba Ouedraogo ; Mineralogy, Physical and Mechanical Properties of Adobes Stabilized with Cement and Rice Husk Ash ; Science Journal of Chemistry 2019; 7(1): 1-10 4- Moussa Ouedraogo, Kalifala Dao, Younoussa Millogo, Jean-Emmanuel Aubert, Adamah Messan, Mohamed Seynou, Lamine Zerbo, Moussa Gomina ; Physical, thermal and mechanical properties of adobes stabilized with fonio (Digitaria exilis) straw ; Journal of Building Engineering 23 (2019) 250–258 5- L. Zerbo, M. Seynou, B. Sorgho, G. Lecomte-Nana, M. Gomina, P. Blanchart ; Microstructure and Weibull distribution of rupture strength of clay-talc ceramics ; Cerâmica 65 (2019) 240-245 6- Brahima sorgho, Lamine Zerbo, Boubié Guel, Philippe Blanchart and Moussa Gomina ; Formulation of Ceramic Crucibles for Fire Assays ; Elixir Appl. Chem. 127 (2019) 52601-52607 7- Sanou, I., Sawadogo, M., Seynou, M., Zerbo, L. and Ouedraogo, R. (2019) Study of the Mechanical Behaviour of Mortars Modified with Rice Husk Ash. Journal of Minerals and Materials Characterization and Engineering, 7, 373-384. 8- Youssouf Sawadogo, Lamine Zerbo, Moustapha Sawadogo, Mohamed Seynou, Moussa Gomina, Philippe Blanchart, Characterization and use of raw materials from Burkina Faso in porcelain formulations ; Results in Materials, Volume 6, June 2020, 100085. https://doi.org/10.1016/j.rinma.2020.100085 9- Ouanmini Bobet, Sory Nassio, Mohamed Seynou, Bakiono Remy, Lamine Zerbo, Issiaka Sanou, Moustapha Sawadogo, Younoussa Millogo, Escadeillas Gilles ; Characterization of Peanut Shells for Their Valorization in Earth Brick. Journal of Minerals and Materials Characterization and Engineering, 2020, 8, 301-315 ID: 1419
/ Poster - 45 Minerals: 15
Chemical crystallography, crystal structures Poster MS: Complex structures of minerals and inorganic materials Keywords: crystal growth; doping; transition metals; frame structure; local structure Impact of dopant type (Tm, Co, and Mn) and doping method on the local and statistical structure of framework whitlockite-type Ca3(VO4)2 crystals. New crystal-chemical effects. 1MIREA - Russian Technological University, 78 Vernadsky ave., Moscow 119454, Russia; 2Prokhorov General Physics Institute, Russian Academy of Sciences, 38 Vavilova str., Moscow 119991, Russia ID: 1462
/ Poster - 45 Minerals: 16
Chemical crystallography, crystal structures Poster MS: Complex structures of minerals and inorganic materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Lead-free piezoelectrics, morphotropic phase boundary, structural analysis Understanding the structure-property relationships of lead-free piezoelectric systems 1Oak Ridge National Laboratory; 2Oregon State University; 3University of Calgary ID: 1516
/ Poster - 45 Minerals: 17
Chemical crystallography, crystal structures Poster MS: Complex structures of minerals and inorganic materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Rietveld analysis, lead-free, Thermoelectric, HRTEM, Selenides New lead- and tellurium-free thermoelectric materials: AgSnm(SbxBi1-x)Sem+2 1Departamento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Chile; 2Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid; 3Centro de investigación de estudios avanzados del Maule (CIEAM), Vicerrectoría de Investigación y Postgrado, Universidad Católica del Maule, Avenida San Miguel 3605, Talca 3480112, Chile ID: 1612
/ Poster - 45 Minerals: 18
Materials and minerals Poster MS: Complex structures of minerals and inorganic materials Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Alexandrite, Emerald, orthorhombic symmetry, hexagonal symmetry, crystallographic relationship What are the crystallographic and genetic implications of a naturally occurring polycrystal composed of two mineral phases of distinct symmetries and anionic groups? The case study of “joint-occurrence” of emerald+alexandrite polycrystals from Brazil 1Centro de Microscopia, Universidade Federal de Minas Gerais, Belo Horizonte , Brazil; 2Departamento de Geologia, Universidade Federal de Ouro Preto, Brazil; 3Departamento de Física, Universidade Federal de Minas Gerais, Brazil ID: 1342
/ Poster - 45 Minerals: 19
Chemical crystallography, crystal structures Oral/poster MS: Graphs, tilings and crystal structures, Modular structure of inorganic and mineral compounds, Complex structures of minerals and inorganic materials Keywords: x-ray structure determination; high absorption coefficients; thallides; alkali metal; Zintl phases. Effects upon Substitution in Alkali Metal Thallides: How far can X-Ray Structure Determination of Strongly Absorbing Compounds go? University of Regensburg, Institute of Inorganic Chemistry, Regensburg, Germany ID: 634
/ Poster - 45 Minerals: 20
Bursary application Oral/poster MS: Complex structures of minerals and inorganic materials, Polymorphism and structural transformation of organic crystals from synthesis to characterization Special sessions: Exemplary practice in chemical, biological and materials database archiving Posters only: Structure and phase transitions in advanced materials, Crystallographic analysis of films and surfaces, Crystallography in industry and applied sciences, Physical and fundamental crystallography (if it does not fit to any specific topics), Materials and minerals (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Cement, Polymorph, Crystal structure, alite Investigation of The Relationship between Groups and Subgroups in C3S’s Structure Transition Materials, Molecular Engineering Environment Laboratory, Moulay Ismail University, Zitoune 11201, Morocco Bibliography
Dounia TLAMSAMANI, Oral communication « The effect of M1 and M3 polymorph on the rate on the rate of hydration of cement, using Rietveld analysis», ICAMME19, Meknes- MOROCCO, 02-05 Avril 2019. Dounia TLAMSAMANI, Poster communication « Quantitative analysis and microstructural study of commercial clinkers using Rietveld analysis », ICAMME19, Meknes, Morocco, 02-05 Avril 2019. ID: 1610
/ Poster - 45 Minerals: 21
Poster sessions Poster Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Transition metals, Oxychalcogenides, Layered structures Synthesis and topotactic manipulation of layered oxysulfide CaSrMnO2Cu4-δS3 University of Oxford, Inorganic Chemistry Laboratory, South Parks Rd, Oxford, OX1 3QR, UK ID: 1614
/ Poster - 45 Minerals: 22
Materials and minerals Poster Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Pd17Se15, palladseite, Rietlved refinement, minerals, substitutions Ag, Cu, Hg, Pt, and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study Czech Geological Survey, Prague, Czech Republic ID: 1513
/ Poster - 45 Minerals: 23
Poster sessions Poster Posters only: Minerals and inorganic structures Keywords: fluorapatite; charge density; multipole model formalism; single-crystal Charge density in fluorapatite, Ca5(PO4)3F, from X-ray diffraction measurements on mineral and synthetic crystals 1Institute of Geochemistry, Mineralogy and Petrology, Faculty of Geology, University of Warsaw, Żwirki i Wigury 93, Warsaw 02-089, Poland, Section 3.6; 2GeoForschungsZentrum, Telegrafenberg, 14473 Potsdam, Germany; 33Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-093, Poland ID: 1507
/ Poster - 45 Minerals: 24
Materials and minerals Poster Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Ca-M-Co-O, crystal chemistry, crystallography, phase diagrams, thermoelectric materials Crystal Chemistry, Phase Diagrams, and Thermoelectric Properties of the Ca-M-Co-O (M=Sr, La, Sm, Eu, Gd, and Ho) Systems 1NIST, Gaithersburg, MD United States of America; 2APS, ANL, Argonne, IL United States of America; 3IIT, Chicago, IL United States of America; 4North Central College, Naperville, IL United States of America ID: 1687
/ Poster - 45 Minerals: 26
Materials and minerals Oral/poster Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Borate, anharmonicity Crystal chemistry of halide containing silver borates. 1Grebenshchikov Institute of Silicate Chemistry, Saint-Petesrsburg, Russian Federation; 2Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation ID: 1692
/ Poster - 45 Minerals: 27
Poster sessions Oral/poster Posters only: General (if it does not fit to any specific topics nor areas), Minerals and inorganic structures Keywords: Imidazole, ambiphilic; anion sensing; fluoride; luminescence Imidazole Based Ambiphilic Ligands for Anion Sensing, Metalation and Photophysical Properties Indian Institute of Technology Kanpur, KANPUR, India ID: 1874
/ Poster - 45 Minerals: 28
Poster sessions Poster Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: deep-sea nodules, metal reduction, aluminothermy, EBSD, manganese Phase structure of metallothermally reduced deep-sea concretion 1FZU - Institute of Physics of the CAS, Praha, Czech Republic; 2Czech Geological survey, Praha, Czech Republic; 3University of Chemistry and Technology in Prague, Praha, Czech Republic ID: 1689
/ Poster - 45 Minerals: 29
Chemical crystallography, crystal structures Oral/poster MS: Modular structure of inorganic and mineral compounds, Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Complex structures of minerals and inorganic materials Keywords: Polyoxometalates, Lanthanides, Structural Landscape, Synthesis-Structure-Property Correlation Structural Landscape of Lanthanide coordinated Polyoxometalates Indian Institute of Technology Delhi, Ghaziabad, India |
5:10pm - 6:10pm | Poster - 46 SAXS: SAXS, SANS Session Chair: Semra IDE Session Chair: Jan Ilavsky
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ID: 1973
/ Poster - 46 SAXS: 1
Poster session abstracts Poster Poster session abstracts ID: 1320
/ Poster - 46 SAXS: 2
All topics Poster MS: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: liposome, structure, SAXS Structural characterization of liposomes using integrated methods of HPLC/AF4, UV-Vis absoprtion, Refractive Index, MALLS, DLS, and SAXS 1National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan;; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, ID: 1288
/ Poster - 46 SAXS: 3
Biological and macromolecular crystallography Poster MS: Structural bioinformatics, Automation in bio-crystallography: tools, perspectives and applications, Integrative structural biology: The next 50 years of the Protein Data Bank, Solution scattering and combined techniques for biological systems, including component dynamics system, Protein design and engineering Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Dipeptide repeats, Proline-Arginine, solution X-Ray Scattering, Molecular structural simulation Solution Structures of Intrinsically Disordered Dipeptide-Repeats Studied by SAXS and Molecular Structure Simulation 1Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan; 2National Synchrotron Radiation Research Center, Hsinchu,Taiwan; 3Genomics Research Center, Academia Sinica, 115, Taiwan ID: 1205
/ Poster - 46 SAXS: 4
All topics Oral/poster MS: Nanocrystalline materials, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Posters only: General (if it does not fit to any specific topics nor areas) Keywords: commodity plastics; plastic packaging; wide angle X-ray scattering; small angle X-ray scattering Nanostructural changes in commodity polyethylene during environmental exposure 1Technical University Munich, Garching, Germany; 2Lund Institute for Advanced Neutron and X-ray Science, 223 70 Lund, Sweden; 3Heinz Maier-Leibnitz Zentrum (MLZ), Lichtenbergstrasse 1 85747, Garching, Germany; 4School of Physics and Astronomy, University of Nottingham, University Park, Nottingham, NG7 2RD, United Kingdom; 5School of Chemical Engineering, The University of Queensland, St Lucia, Qld. 4067, Australia ID: 1241
/ Poster - 46 SAXS: 5
Materials and minerals Oral/poster MS: Nanocrystalline materials, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Posters only: Materials and minerals (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: SANS, titanium alloys, hard metals, tungsten carbide, anatase nanocrystallites Investigations of the precipitation microstructure in the alloys, hard metal composites, and powders using SANS 1Nuclear Physics Institute Řež, Řež, Czech Republic; 2Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden; 3Material and Mechanical Properties, Research Centre Řež Ltd., Řež, Czech Republic; 4Charles University in Prague, Faculty of Mathematics and Physics, Ke Karlovu 3, 12116, Prague, Czech Republic; 5Neutron Science and Technology Center, CROSS, Tokai, Ibaraki 319-1106, Japan; 6ESS AB, Lund, Sweeden; 7Institute of Inorganic Chemistry CAS, 250 68 Husinec-Rez, Czech Republic ID: 302
/ Poster - 46 SAXS: 6
Bursary application Oral/poster MS: Nanocrystalline materials, Porous framework materials for gas adsorption/separation, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: metal oxides; small and wide angle x ray scattering; surface area; porous materials; physicochemical properties R&D Studies on metal oxide-based nanoparticles: Structure dependent physical and chemical properties 1Department of Nanotechnology and Nanomedicine,Hacettepe University, ANKARA, Turkey; 2Department of Chemical Engineering,Hacettepe University, ANKARA, Turkey; 3Department of Physics Engineering,Hacettepe University, ANKARA, Turkey Bibliography
[1] R.B. Tosun, Ç. Kip, A.Tuncel, New J. Chem. ,2019, DOI:10.1039/c9nj03527c [2] Y.Xie et.al. J. Power Sources, 2019, 425,1-9. [3]K.Ö. Hamaloglu, E. sağ, A. Tuncel, J. Photochem. Photobiol.A: Chem., 2017,332, 60-65. ID: 1292
/ Poster - 46 SAXS: 7
Materials and minerals Poster MS: Nanocrystalline materials, Small- and Wide-Angle Scattering for industrial materials far from equilibrium, Energy Materials Posters only: Crystallographic analysis of films and surfaces Keywords: Small-Angle X-Ray Scattering, Self-healing, Polyurethane Revealing the Metal-Ligand Coordination effects on the Structure modifications for Balanced Tensile Modulus and Self-Healing of Polyurethane Films 1National Tsing Hua University, Hsinchu , Taiwan; 2National Synchrotron Radiation Research Center, Hsinchu,Taiwan ID: 1318
/ Poster - 46 SAXS: 8
All topics Oral/poster MS: Integrative methodologies for novel thin film structures Keywords: small angle scattering, standards, calibration Development of reference standard for small angle scattering measurement q calibration NIST, Gaithersburg, United States of America ID: 1550
/ Poster - 46 SAXS: 9
Poster sessions Poster Posters only: Porous materials, Materials for energy conversions and storage, Nanomaterials, SAXS, SANS, Spectroscopy and X-ray diffraction Keywords: PEMFC, SAXS, XRF, PXCT Towards a better understanding of structure-performance relation in PEMFC fuel cells based on ptychography X-ray nanotomography and scanning small angle X-ray scattering 1Paul Scherrer Institut, Villigen, Switzerland; 2Technische Universität Darmstadt, Darmstadt, Germany; 3EMPA, St. Gallen, Switzerland; 4Chalmers University of Technology, Gothenburg, Sweden ID: 1529
/ Poster - 46 SAXS: 10
Biological and macromolecular crystallography Poster MS: Solution scattering and combined techniques for biological systems, including component dynamics system Posters only: General (if it does not fit to any specific topics nor areas) Keywords: small-angle neutron scattering, contrast matching, size exclusion chromatography, antibody Structural analysis of antibody complexes by inverse contrast-matching small-angle neutron scattering combined with size exclusion chromatography (SEC-iCM-SANS) 1Institute for Integrated Radiation and Nuclear Science, Kyoto University, Osaka, Japan; 2Institute for Molecular Science (IMS), National Institutes of Natural Sciences, Okazaki, Aichi, Japan; 3Exploratory Research Center on Life and Living Systems (ExCELLS), National Institutes of Natural Sciences, Okazaki, Aichi, Japan; 4Graduate School of Pharmaceutical Sciences, Nagoya City University, Nagoya, Aichi, Japan; 5Institut Laue–Langevin, Grenoble, France; 6Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society (CROSS), Tokai, Ibaraki, Japan; 7Institute for Protein Research, Osaka University, Suita, Osaka, Japan ID: 1498
/ Poster - 46 SAXS: 11
Poster sessions Poster Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: SAXS, beamline, synchrotron facility Small-angle X-ray scattering beamlines at the photon factory Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki, Japan ID: 1771
/ Poster - 46 SAXS: 12
Poster sessions Poster Posters only: SAXS, SANS, Structural bioinformatics Keywords: ATSAS, SAXS, amyloid fibrils, automation, structural kinetics A pipeline for time-resolved small-angle X-ray scattering data analysis on amyloid fibrils formation in solution 1EMBL Hamburg, Hamburg, Germany; 2UKE, Hamburg, Germany |
5:10pm - 6:10pm | Poster - 47 Synchrotron and XFEL: Synchrotron and XFEL facilities Session Chair: Sofia Diaz-Moreno Session Chair: Makina Yabashi
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ID: 1974
/ Poster - 47 Synchrotron and XFEL: 1
Poster session abstracts Poster Poster session abstracts ID: 1151
/ Poster - 47 Synchrotron and XFEL: 3
All topics Oral/poster MS: 4th generation SR and XFEL Facilities, Handling of big data in crystallography Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: computing, diffraction, azimuthal integration, big data, light sources Azimuthal integration and crystallographic algorithms on field-programmable gate arrays 1MAX IV Laboratory, Lund University, Sweden; 2Niels Bohr Institute, University of Copenhagen, Denmark ID: 352
/ Poster - 47 Synchrotron and XFEL: 4
Bursary application Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Synchrotron, powder diffraction, 2D detector, structural analysis High-resolution synchrotron powder diffraction with the use of scanning 2D detector NRC Kurchatov Institute, Moscow, Russian Federation Bibliography
Svetogorov R.D., Dorovatovskii P.V., Lazarenko V.A. Belok/XSA diffraction beamline for studying crystalline samples at Kurchatov synchrotron radiation source // Crystal Research and Technologies (2020) in press R.D. Svetogorov, Y.V. Zubavichus, S.V. Shavkin, A.I. Ryazanov, R. Flukiger, E.V. Semenov, L. Bottura, C. Scheuerlein. Resonant diffraction study of structural disorder in Nb3Sn // Acta Crystallographica Section A: Foundation and Advances, 73 (2017), C557. R. Svetogorov, Y. Zubavichus, A. Ryazanov, E. Semenov, R. Flukiger, L. Bottura Synchrotron powder diffraction methods // 3rd European Crystallography School (ECS3), 25 september – 2 october 2016, Croatia, book of abstracts, p. 23. R. Svetogorov, Y. Zubavichus, A. Ryazanov, E. Semenov, R. Flukiger, L. Bottura. Investigation of a degree of structural disorder in Nb3Sn after irradiation using resonant X-ray diffraction // REXS 2016 – The Hamburg Conference on Resonant Elastic X-ray Scattering, 12 – 18 of June 2016, Hamburg, Germany, Book of abstracts, p. 15. Roman Svetogorov, Yan Zubavichus, Sergey Shavkin, Alexander Ryazanov, Rene Flukiger. The use of anomalous scattering to probe antisite disorder in superconducting Nb3Sn-based materials after proton irradiation // 12th Biennial Conference on High-Resolution X-Ray Diffraction and Imaging XTOP 2014, 14-19 of September, 2014, France, Book of abstracts, p. 188. ID: 1654
/ Poster - 47 Synchrotron and XFEL: 5
Methods and instruments Poster MS: In-situ and operando studies of battery materials, Total scattering, Combining X-ray diffraction and spectroscopy to characterise materials, 4th generation SR and XFEL Facilities, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Posters only: Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: synchrotron radiation; powder diffraction; total scattering; nanomaterials; materials science The APS upgrade: New Opportunities for Materials and Applied Science Argonne National Laboratory, Lemont, United States of America ID: 1460
/ Poster - 47 Synchrotron and XFEL: 6
Methods and instruments Poster MS: 4th generation SR and XFEL Facilities Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: xrt; ray tracing Conceptual design of a scattering/diffraction beamline for the Russian synchrotron Ultimate Source for Synchrotron Radiation 1DESY Photon Science, Hamburg, Germany; 2NRC “Kurchatov Institute” – Institute for Theoretical and Experimental Physics, Moscow, Russia ID: 1702
/ Poster - 47 Synchrotron and XFEL: 8
Chemical crystallography, crystal structures Poster Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Instrumentation, High-Throughput, Synchrotron The Chemical Crystallography Beamline P24 - Status and Future Developments 1MPI für Kohlenforschung, Mülheim an der Ruhr, Germany; 2Universität Hamburg, Hamburg, Germany ID: 1682
/ Poster - 47 Synchrotron and XFEL: 9
Methods and instruments Poster Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: spectroscopy, polarization, coherence, diffraction Possibilities at the Polar beamline at APS Argonne National Laboratory, Lemont, United States of America |
6:10pm - 7:00pm | KN-31: The contribution of crystallography to new vaccine formulations Location: Terrace 2A Session Chair: Graciela Carlota Díaz de Delgado Marcia Fantini |
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ID: 1572
/ KN-31: 1
Plenary and keynote Invited lecture to session Keywords: Oral vaccine, Porous silica, SAXS, XAS, XPCT Using crystallography tools to improve vaccine formulations 1University of São Paulo, Physics Institute, São Paulo - SP, Brazil; 2Chemistry Department, Federal University of São Paulo, Diadema - SP, Brazil; 3Innovation Division, Butantan Institute, São Paulo - SP, Brazil; 4Imunogenetic Laboratory, Butantan Institute, São Paulo - SP, Brazil; 5Virology Laboratory, Butantan Institute, São Paulo - SP, Brazil; 6Imunochemistry Laboratory, Butantan Institute, São Paulo - SP, Brazil; 7HZB für Materialien und Energie, Helmholtz-Zentrum Berlin, Berlin, Germany; 8Niels Bohr Institute, University of Copenhagen, |
6:10pm - 7:00pm | KN-32: Crystallography and cultural heritage - On beauty, science and passion Location: Terrace 2B Session Chair: Jose Miguel Delgado Gilberto Artioli |
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6:10pm - 7:00pm | KN-33: Overview of Global Neutron Sources, Instruments and Initiatives Location: Club A Session Chair: Jiri Kulda Ken Andersen |
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8:00pm - 11:55pm | Dinner: Conference dinner Location: National House extra fee |