Quantum crystallography: past, present, and future

Dylan Jayatilaka

School of Molecular Sciences, The University of Western Australia 35 Stirling Highway, Crawley 6009 , Perth,Western Australia ​

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Atomic resolution structure determination by cryo-EM – where are the limits?

Holger Stark

Max-Planck-Institute for biophysical chemistry, Goettingen, Germany

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High pressure crystallography unlimited

Leonid Dubrovinsky

Bayreuth University, Bayreuth, Germany

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Introduction to session

Janusz Bujnicki, Jiří Černý

RNA-Puzzles - the evaluation and automation of RNA 3D structure prediction

Zhichao Miao^1,2,3

¹Translational Research Institute of Brain and Brain-Like Intelligence and Department of Anesthesiology, Shanghai Fourth People's Hospital Affiliated to Tongji University School of Medicine, Shanghai 200081, China; ²Newcastle Fibrosis Research Group, Institute of Cellular Medicine, Faculty of Medical Sciences, Newcastle University, Newcastle upon Tyne, UK; ³European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Cambridge CB10 1SD, UK

A nucleic acid structural alphabet and conformational analyses at dnatco.datmos.org

Bohdan Schneider

Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic

Applications of residue contact predictions in structural biology.

Filomeno Sanchez Rodriguez^1,2, Ronan Keegan³, Melanie Vollmar², Gwyndaf Evans², Daniel Rigden¹

¹University of Liverpool, Liverpool, United Kingdom; ²Life Science, Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire, United Kingdom; ³STFC, Rutherford Appleton Laboratory, Harwell Oxford, United Kingdom

Pepsi-SAXS/SANS - small-angle scattering-guided tools for integrative structural bioinformatics

Sergei Grudinin¹, Anne Martel², Sylvain Prevost²

¹CNRS, Grenoble, France; ²ILL, Grenoble, France

Refactoring the B-factor: intuitively extracting structural dynamics from macromolecular disorder

Nicholas M Pearce¹, Piet Gros²

¹Free University of Amsterdam, Amsterdam, The Netherlands; ²Utrecht University, Utrecht, The Netherlands

Computational modeling of RNA 3D structures and RNA-protein complexes, with the use of experimental data

Janusz Marek Bujnicki

International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland

Protein hydrogen bond parameters as a new validation tool

Pavel Afonine¹, Oleg Sobolev¹, Nigel Moriarty¹, Yanting Xu^1,2, Thomas Terwilliger^3,4, Paul Adams^1,5

¹Lawrence Berkeley National Laboratory, Berkeley, United States of America; ²International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, People's Republic of China; ³Bioscience Division, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545, USA; ⁴New Mexico Consortium, Los Alamos, NM 87544, USA; ⁵Department of Bioengineering, University of California Berkeley, Berkeley, CA 94720, USA

Integrative modeling to characterize structure and dynamics of biomolecules

Florence Tama

Nagoya University & RIKEN, Nagoya, Japan

Community recommendations on validating cryo-EM models and data

Gerard Kleywegt

EMBL EBI, Cambridge, United Kingdom

Cryo-EM Validation Metrics in EMDA

Rangana Warshamanage, Keitaro Yamashita, Garib N. Murshudov

MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge, Biomedical Campus, Cambridge, CB2 0QH, UK

FSC-Q: A method for quality analysis of cryoEM-derived models

Erney Ramírez-Aportela, David Maluenda, Yunior C. Fonseca, Pablo Conesa, Roberto Marabini, Carlos Oscar S. Sorzano, Jose M. Carazo

CNB-CSIC, Madrid, Spain

Outcomes from EMDataResource model challenges

Catherine Lawson¹, Andriy Kryshstafovych², Wah Chiu³

¹Rutgers University, NJ, USA; ²University of California Davis, CA, USA; ³Stanford University/SLAC, Stanford, CA, USA

Quantifiying resolvability of atomic features in cryo-EM maps using Q-scores

Greg Pintilie¹, Michael Schmid², Wah Chiu³

¹Stanford University; ²Stanford University, SLAC National Accelerator Laboratory; ³Stanford University, SLAC National Accelerator Laboratory

Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko

From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates

Sanja Burazer¹, Lukáš Horák¹, Yaroslav Filinchuk³, Milan Dopita¹, Radovan Černý², Jasminka Popović⁴

¹MFF, Charles University, Prague, Czech Republic; ²DQMP, University of Geneva, Geneva, Switzerland; ³ICMN, Université catholique de Louvain, Louvain-la-Neuve, Belgium; ⁴Ruđer Bošković Institute, Zagreb, Croatia

Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks

Thomas Michael Roseveare, Conor Wilde, Vivien Csonka, Lee Brammer

The University of Sheffield, Sheffield, United Kingdom

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Structural features of the formation of Hydrogen bonded Organic Frameworks

Petra Bombicz¹, Laura Bereczki², Nóra V. May¹, Roberta Palkó³, Tamás Holczbauer⁴

¹Centre for Structural Science, Research Centre for Natural Sciences; ²Centre for Structural Science and Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences; ³Institute of Organic Chemistry, Research Centre for Natural Sciences; ⁴Centre for Structural Science and Institute of Organic Chemistry, Research Centre for Natural Sciences, Budapest, Hungary

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Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa¹, Toshio Kikuta², Masaaki Ichiki³, Sota Sato⁴, Kazuhiko Ishikawa⁵, Toru Asahi^6,7

¹School of Advance Science and Engineering, Waseda University, Tokyo, Japan; ²Faculty of Engineering, University of Toyama, Toyama, Japan; ³Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; ⁴Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; ⁵Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; ⁶Faculty of Science and Engineering, Waseda University, Tokyo, Japan; ⁷Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan

Solid-state isolation of reactive complexes in a metal-organic framework matrix

Ricardo PERALTA, Michael HUXLEY, Jorge ALBALAD, Christian DOONAN, Christopher SUMBY

Department of Chemistry, The University of Adelaide, Adelaide, Australia

Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns

Bikas Aryal¹, Daisuke Morikawa¹, Kenji Tsuda², Masami Terauchi¹

¹IMRAM, Tohoku University, Sendai, Japan.; ²FRIS, Tohoku University, Sendai, Japan.

Introduction to session

Pierro Macchi, Dietmar Stalke

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni

CNRS & University of Lorraine, Metz, France

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Spin resolved charge density and wave function refinements: the Mollynx/MoPro software

Mohamed SOUHASSOU¹, Iurii KIBALIN², Ariste Bolivard VOUFACK³, Peter BLAHA⁴, Claude LECOMTE¹, Nicolas CLAISER¹

¹Université de Lorraine and CNRS, CRM2, BP 70239, 54506 Vandœuvre-lès-Nancy, France; ²Laboratoire Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France; ³URMACETS, Département de Physique, Université de Dschang, BP 67 Dschang, Cameroun.; ⁴Institut für Materialchemie, TU Wien, Getreidemarkt 91060 Wien, Austria

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N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures.

Yoann Levis Launay¹, Jean-Michel Gillet²

¹CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France; ²Structures, Properties and Modeling of Solids, CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France

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Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

Giovanni Macetti, Erna Katharina Wieduwilt, Alessandro Genoni

University of Lorraine & CNRS, Metz, France

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Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds.

Sylwia Pawlędzio¹, Maura Malinska¹, Florian Kleemiss², Simon Grabowsky², Krzysztof Woźniak¹

¹Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland.; ²University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012 Bern, Switzerland.

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Introduction to session

Qiang Zhu, Rajeev Ahuja

T-USPEX - novel method for crystal structure prediction at finite temperatures

Ivan Kruglov^1,2, Alexey Yanilkin^1,2, Artem Oganov^3,1,2,4

¹Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia; ²Moscow Institute of Physics and Technology, Dolgoprudny, Russia; ³Skolkovo Institute of Science and Technology, Moscow, Russia; ⁴Northwestern Polytechnical University, Xi'an, China

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Functional materials exploration through evolutionary searching and large-scale crystal structure prediction

Graeme M Day, Josh E. Campbell, Chi Y. Cheng

University of Southampton, Southampton, United Kingdom

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Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening

Yizhi Xu¹, James Darby², Joseph Marrett³, Hatem Titi³, Tomislav Friščić³, Andrew Morris⁴, Mihails Arhangelskis¹

¹Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland; ²Engineering Department, University of Cambridge, Cambridge CB2 1PZ, U.K; ³Department of Chemistry, McGill University, Montreal H3A 0B8, Canada; ⁴School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K.

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CCDCGAN: Deep learning prediction of crystal structures

Hongbin Zhang, Teng Long, Yixuan Zhang, Nuno Fortunato, Chen Shen, Oliver Gutfleisch

Institute of Materials Science, Technical University of Darmstadt, 64287 Darmstadt, Germany

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Computational design and prediction of solid-state properties of metal-organic frameworks

Mihails Arhangelskis¹, Yizhi Xu¹, James P. Darby², Novendra Novendra³, Joseph M. Marrett⁴, Athanassios D. Katsenis⁴, Hatem M. Titi⁴, Andrew J. Morris⁵, Tomislav Friščić⁴, Alexandra Navrotsky^3,6

¹University of Warsaw, Warsaw, Poland; ²Department of Engineering, University of Cambridge; ³Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis; ⁴Department of chemistry, McGill University; ⁵5School of Metallurgy and Materials, University of Birmingham; ⁶School of Molecular Sciences and Center for Materials of the Universe, Arizona State University

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Computational search for new high-T_C superconductors based on lanthanoid and actinoid hydrides at moderate pressures

Alexander Kvashnin¹, Dmitrii Semenok¹, Ivan Kruglov^2,3, Artem Oganov^1,2,3,4

¹Skolkovo Institute of Science and Technology, Moscow, Russian Federation; ²Dukhov Research Institute of Automatics (VNIIA); ³Moscow Institute of Physics and Technology; ⁴Northwestern Polytechnical University

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Introduction to session

Holger Klein, Karla Balzuweit

3D electron diffraction on nanoparticles with a complex structure.

Mauro Gemmi¹, Enrico Mugnaioli¹, Roman Kaiukov², Stefano Toso², Luca De Trizio², Liberato Manna²

¹Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Pisa, Italy; ²Department of Nanochemistry, Istituto Italiano di Tecnologia, Genova, Italy

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Reliable structure determination of K-intercalated RuCl₃ nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images

M. Roslova^1,3, T. Thersleff¹, E. Vinokurova², S. Avdoshenko³, A. Isaeva^3,4

¹Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; ²Department of Physics, Technische Universität Dresden, Germany; ³Institute for Solid State and Materials Research (IFW) Dresden, Germany; ⁴Institute of Physics, University of Amsterdam, The Netherlands

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3D-ΔPDF from electron diffraction data

Ella Mara Schmidt¹, Yasar Krysiak^2,3, Paul Benjamin Klar², Lukas Palatinus², Reinhard B. Neder⁴, Andrew L. Goodwin¹

¹Inorganic Chemistry, University of Oxford, United Kingdom; ²Department of Structural Analysis, Institute of Physics of the CAS, Prague, Czechia; ³Institute of Inorganic Chemistry of the Leibniz University Hannover, Germany; ⁴Kristallographie und Strukturphysik, Friedrich-Alexander-Universität, Erlangen, Germany

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Electron diffraction for the promotion of stable and green metal-organic frameworks

Erik Svensson Grape¹, Tania Hidalgo², Patricia Horcajada², Ilich A. Ibarra³, A. Ken Inge¹

¹Stockholm University, Stockholm, Sweden; ²IMDEA Energy, Madrid, Spain; ³Universidad Nacional Autónoma de México, Mexico City, Mexico

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Crystal structure of the Al₇₈Mn_17.5Pt_4.5 phase as revealed by electron crystallography

Louisa Meshi¹, Rimon Tamari¹, Benjamin Grushko^2,3

¹Ben Gurion University of the Negev, Beer Sheva, Israel; ²MaTecK GmbH, 52428 Jülich, Germany; ³Peter-Grünberg-Institut, Forschungszentrum Jülich, 52425 Jülich, Germany

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Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm

Next-generation Automation and Remote-access Crystallography

Aina Cohen

Stanford Synchrotron Radiation Lightsource (SSRL) and Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Stanford University, Menlo Park, United States of America

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Strength in Numbers: Exploiting the space between single crystal oscillation and serial femtosecond crystallography

Danny Axford, Sam Horrell, Robin Leslie Owen

Diamond Light Source, Harwell Oxford, Didcot, OX11 0DE, United Kingdom

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Towards High-Throughput Autonomous Infrared Spectromicroscopy

Petrus Zwart, Liang Chen, Marcus Noack, Steven Lee, Patricia Valdespino Castillo, Hoi-Ying Holman

LBNL, Berkeley, United States of America

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Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese

DECTRIS, Baden-Dättwil, Switzerland

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Exploring the mechanism of elastically flexible crystals by automatic analysis

Amy Jayne Thompson¹, Jason Price², Kate Smith², Jack Clegg¹

¹The University of Queensland, St Lucia, QLD, Australia; ²The Australian Synchrotron, Clayton, VIC, Australia

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Finding the optimal resolution cutoff with PAIREF

Martin Malý^1,2, Kay Diederichs³, Jan Stránský², Kristýna Adámková^2,4, Tereza Skálová², Jan Dohnálek², Petr Kolenko^1,2

¹Czech Technical University in Prague, Czech Republic, Faculty of Nuclear Sciences and Physical Engineering; ²Institute of Biotechnology of the Czech Academy of Sciences, Biocev; ³University of Konstanz; ⁴University of Chemical and Technology Prague, Department of Biochemistry and Microbiology

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Introduction to session

Andrea Ienco, Helen Maynard-Casely

Humanising science to reach new audience

Delphine CHENEVIER

ESRF, Grenoble, France

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Using social media to make crystallography accessible

Rhiannon Morris

Walter and Eliza Hall Institute,Parkville, Australia

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Using social media to share the wonders of crystallography - perspectives from a structural database

Ilaria Gimondi, Yinka Olatunji-Ojo, Zainab Abdulali, Ana Machado, Sophie Bryant, Suzanna Ward

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

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Memes: a new avenue for spreading crystallographic knowledge for the next generation

Sneh Patel^1,2, Martin Spasovski^1,2, Andrew Chan^1,2, Dana Goodacre^1,2, Timothy Christopher^1,2, Rosanna Rov^1,2, Mark Smith^1,2, Ryan Silk^1,2, Tilo Söhnel^1,2

¹School of Chemical Sciences, University of Auckland, 23 Symonds Street, Auckland 1010, New Zealand; ²Macdiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, Wellington 6140, New Zealand

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The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers

Elizabeth Helen Driscoll¹, Ruth Patchett², Emily Hayward¹, Paul Anderson¹, Emma Kendrick³, Peter Raymond Slater¹

¹School of Chemistry, The University of Birmingham, Edgbaston, B15 2TT, UK; ²School of Education, The University of Birmingham, Edgbaston, B15 2TT, UK; ³School of Metallurgy and Materials, The University of Birmingham, Edgbaston, B15 2TT, UK

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Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group

Paolo Pio Mazzeo

University of Parma, Parma, Italy

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Introduction to session

Marc de Boissieu, Yasushi Ishii

An-Pang Tsai: an exceptional career from quasicrystals to catalysis

Marc de Boissieu

Univ. Grenoble Alpes, CNRS, Grenoble INP, SIMAP F-38000, Grenoble France

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Structure of Tsai-type icosahedral quasicrystals

Hiroyuki Takakura

Division of Applied Physics, Faculty of Engineering, Hokkaido University, Sapporo, Japan

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Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials

Satoshi KAMEOKA

Tohoku University, Sendai, Japan

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An Pang Tsai – a chemist

Yuri Grin

Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Germany

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Epitaxial Thin Films on Tsai-type Quasicrystals

Hem Raj Sharma, Sam Coates, Sanger Hars, Ronan McGrath

The University of Liverpool, Liverpool, United Kingdom

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An-Pang Tsai, a scientist, inspirator and friend

Sven Lidin¹, Julia Maria Hübner²

¹Lund University, Lund, Sweden; ²Lund University, Lund, Sweden

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Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world

Harold R. Powell, Michael J.E. Sternberg, Lawrence A. Kelley

Imperial College London, United Kingdom

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Prediction of the atomic structure of two-dimensional materials on substrates

Arslan B. Mazitov^1,3, Artem R. Oganov²

¹1 Moscow Institute of Physics and Technology, 9 Institutsky lane, Dolgoprudny 141701, Russian Federation; ²Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 121205, Russian Federation; ³Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation

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Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics

Matej Badin^1,2, Roman Martoňák²

¹SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy; ²Department of Experimental Physics, Comenius University, Mlynská Dolina F2, 842 48 Bratislava, Slovakia

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Introduction to session

Begoña Heras, Anton V. Zavialov

Understanding viral host interactions that modulate nuclear transport and innate immunity

S. Tsimbalyuk¹, K.M. Smith¹, M.R. Edwards², J. Batra², T.P. Soares da Costa³, D. Aragao⁴, C.F. Basler², J.K. Forwood¹

¹School of Biomedical Sciences, Charles Sturt University, Wagga Wagga, NSW, Australia; ²Center for Microbial Pathogenesis, Institute for Biomedical Sciences, Georgia State University, Atlanta, USA; ³Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, Australia; ⁴Australian Synchrotron, Australian Nuclear Science and Technology Organisation, 800 Blackburn Road, Clayton, VIC, Australia

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Novel targets in old rouges: Integrative structural biology approach for discovery of natural product inhibitors

Vibha Gupta, Monika Antil, Sunita Gupta, Deepali Verma, Juhi Mathur

Jaypee Institute of Information Technology, A-10, Sector-62, Noida, U.P., India

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The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life.

Stephanie L. Neville¹, Jennie Sjöhamn², Jacinta A. Watts¹, Hugo MacDermott-Opeskin³, Stephen J. Fairweather³, Katherine Ganio¹, Alex Carey Hulyer¹, Andrew J. Hayes¹, Aaron P. McGrath¹, Tess. R. Malcolm¹, Mark R. Davies¹, Norimichi Nomura⁴, Iwata So⁴, Megan L. O’Mara³, Christopher A. McDevitt¹, Megan J. Maher¹

¹The University of Melbourne, Parkville, Australia; ²University of Gothenburg, Gothenburg, Sweden.; ³Australian National University, Canberra, Australia; ⁴Kyoto University, Kyoto, Japan

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Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors.

Jason Paxman¹, Julieanne Vo¹, Gabriella Martínez Ortiz¹, Makrina Totsika², Alvin Lo³, Lilian Hor¹, Santosh Panjikar⁴, Mark Schembri³, Begoña Heras¹

¹Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; ²Institute of Health and Biomedical Innovation, School of Biomedical Sciences, Queensland University of Technology, Herston, Queensland, Australia; ³Australian Infectious Diseases Research Centre, School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; ⁴Macromolecular Crystallography, Australian Synchrotron, Clayton, Victoria, Australia

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Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides

Kai-En Chen¹, Qian Guo¹, Timothy A. Hill¹, Yi Cui², Amy K. Kendall³, Natalya Leneva⁴, Zhe Yang², David P. Fairlie¹, Hiroaki Suga⁵, Lauren P. Jackson³, Rohan D. Teasdale², Toby Passioura⁶, Brett M. Collins¹

¹The University of Queensland, Institute for Molecular Bioscience, St. Lucia, Queensland, 4072, Australia; ²The University of Queensland, School of Biomedical Sciences, St Lucia, Queensland, 4072, Australia; ³Department of Biological Sciences, Center for Structural Biology, Vanderbilt University, Nashville, TN 37232, USA; ⁴Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK; ⁵Department of Chemistry, Graduate School of Science, the University of Tokyo, 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-0033, Japan; ⁶Sydney Analytical, the University of Sydney, Camperdown, New South Wales 2050, Australia

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Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design

Clyde Smith¹, Nichole Stewart², Marta Toth², Sergei Vakulenko²

¹Stanford Synchrotron Radiation Lightsource, Stanford University, Menlo Park, California, USA; ²Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, USA

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Introduction to session

Bostjan Kobe, Savvas Savvides

Catching fire: inflammatory responses mediated by inflammasomes, caspases, and gasdermins

Zhonghua Liu¹, Chuanping Wang¹, Jie Yang², Tsan Sam Xiao¹

¹Case Western Reserve University, Cleveland, OH, USA; ²The Scripps Research Institute, La Jolla, CA, USA.

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Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ

Raoul Olivier Martin^1,3,4, Tiancong Qi^2,3,4, Haibo Zhang², Furong Liu^3,4, Miles King^3,4, Claire Toth⁵, Eva Nogales^5,6,7, Brian Staskawicz^3,4

¹Biophysics Graduate Group, University of California, Berkeley, CA 94720, USA; ²Center for Plant Biology, School of Life Sciences, Tsinghua University, Beijing 100084, China.; ³Department of Plant and Microbial Biology, University of California, Berkeley, CA 94720 USA; ⁴Innovative Genomics Institute, University of California, Berkeley, CA 94720 USA.; ⁵Department of Molecular and Cellular Biology, University of California, Berkeley, CA 94720, USA; ⁶Howard Hughes Medical Institute, University of California, Berkeley, CA 94720, USA.; ⁷Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720, USA.

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Structural mechanism of NAD+ cleavage by plant TIR domain

Wen Song

Max Planck Institute for Plant Breeding Research, Köln, Germany

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The structure of the marsupial γμ T cell receptor defines a third T cell lineage in vertebrates

Kim Morrissey¹, Marcin Wegrecki², Praveena Thirunavukkarasu^2,3, Victoria Hansen¹, Komagal Sivaraman², Sam Darko⁴, Daniel Douek⁴, Jamie Rossjohn^2,3,5, Robert Miller¹, Jerome Le Nours^2,3

¹Center for Evolutionary & Theoretical Immunology, Department of Biology, University of New Mexico, Albuquerque, NM, USA; ²Infection and Immunity Program and Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Clayton, Victoria, Australia; ³Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Monash University, Clayton, Victoria, 3800, Australia; ⁴Human Immunology Section, Vaccine Research Center, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD, USA; ⁵Institute of Infection and Immunity, Cardiff University School of Medicine, Heath Park, Cardiff, CF14 4XN, UK

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Bacterial lipopolysaccharide recognition by surfactant protein D

Annette K Shrive¹, Jamie R Littlejohn^1,2, Harry M Williams^1,3, William Neale¹, Stacey Collister¹, Derek Hood⁴, Stefan Oscarson⁵, Jens Madsen⁶, Howard Clark⁶, Trevor J Greenhough¹

¹School of Life Sciences, Keele University, Keele, United Kingdom; ²Current address: School of Biochemistry, University of Bristol, Bristol, United Kingdom; ³Current address: Bernhard Nocht Institute for Tropical Medicine, Department of Virology, Hamburg, Germany; ⁴Mammalian Genetics Unit, MRC Harwell Institute, Harwell Science and Innovation Campus, United Kingdom; ⁵School of Chemistry, University College Dublin, Dublin, Ireland; ⁶EGA Institute for Women's Health, Faculty of Population Health Sciences, University College London, London, United Kingdom

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Molecular basis underpinning metabolite-mediated T-cell immunity

Wael Awad¹, Geraldine Ler², Jeffrey Y. W. Mak², Jérôme Le Nours¹, James McCluskey³, Alexandra J. Corbett³, David P. Fairlie², Jamie Rossjohn¹

¹Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Australia; ²Institute for Molecular Bioscience, The University of Queensland, Australia; ³Department of Microbiology and Immunology, Peter Doherty Institute for Infection and Immunity, University of Melbourne, Australia

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Introduction to session

Martin U. Schmidt, Fabia Gozzo

Crystal Structures of Large-Volume Commercial Pharmaceuticals

James A Kaduk¹, Ryan L Hodge¹, Nicholas C Boaz¹, Amy M Gindhart², Thomas N Banton²

¹North Central College, Naperville, United States of America; ²ICDD, Newtown Square, United States of America

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Structure determination from powder X-ray diffraction data augmented by complementary techniques

Kenneth D. M. Harris

School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom

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Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy

Luzia S. Germann¹, Mihails Arhangelskis³, Robin S. Stein¹, Robert E. Dinnebier², Tomislav Friščić¹

¹McGill University, Montreal, Canada; ²Max Planck Institute for Solid State Research, Stuttgart, Germany; ³University of Warsaw, Warsaw, Poland

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Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine

Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan

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Structure determination of racemic trichlormethiazide from powder diffraction data

Analio Jose Dugarte Dugarte¹, Robert Toro², Jacco van de Streek³, Jose Antonio Henao², Graciela Diaz de Delgado¹, Jose Miguel Delgado¹

¹Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Merida, Venezuela, Bolivarian Republic of; ²Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia; ³Avant-garde Materials Simulation, Alte Str. 2, D-79249 Merzhausen, Germany

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Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

DECTRIS Ltd., Baden-Daettwil, Switzerland

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Introduction to session

Anna Maria Makal, Chérif F. Matta

Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes.

Theo Leduc, Christian Jelsch, Benoit Guillot

Université de Lorraine, CNRS, CRM2, F-54000 Nancy, France

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Using advanced X-ray and neutron diffraction techniques in single molecule magnets research

Jacob Overgaard¹, Emil Damgaard-Møller¹, Lennard Krause¹, Iurii Kibalin², Emil Andreasen Klahn¹

¹Department of Chemistry, Aarhus University, Aarhus C, Denmark; ²LLB, CEA, CE de Saclay, Gif sur Yvette, 91191, France

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Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure

Krešimir Molčanov¹, Valentina Milašinović¹, Anna Krawczuk², Nikita Bogdanov³, Boris Zahkarov³, Elena Boldyreva³, Christian Jelsch⁴

¹Rudjer Bošković Institute, Zagreb, Croatia; ²Jagiellonian University, Krakow, Poland; ³Novosibirsk State University, Novosibirsk, Russian Federation; ⁴Universite de Lorraine, Nancy, France

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NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules

Erna Katharina Wieduwilt¹, Rubén Laplaza², Giovanni Macetti¹, David Arias-Olivares², Francesca Peccati², Julia Contreras-García², Alessandro Genoni¹

¹CNRS & University of Lorraine, Laboratory of Theoretical Physics and Chemistry, UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France; ²CNRS & Sorbonne University, Laboratory of Theoretical Chemistry, UMR CNRS 7616, 4 Place Jussieu, 75005 Paris, France

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Organic eutectics: characterization, microstructural evolution, and properties.

Titas Pramanik¹, Ashish Anand¹, Janaky Sunil², Anjana Joseph², Chandrabhas Narayana², Somnath Dutta³, Tayur N. Guru Row¹

¹Solid State & Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India; ²Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru 560064, India; ³Molecular Biophysics Unit, Indian Institute of Science, Bengaluru 560012, India.

External Resource:

Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective

Michelle Ernst^1,2, Ganna Gryn'ova^1,2

¹Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; ²Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany

External Resource:

Introduction to session

Angiolina Comotti, Ryotaro Matsuda

Crystal Engineering of Ultramicroporous Materials

Michael John Zaworotko

University of Limerick, Limerick, Ireland

External Resource:

The role of noncovalent interactions in the properties of porous compounds

Catharine Esterhuysen

Stellenbosch University, Stellenbosch, South Africa

External Resource:

Direct observation of the xenon physisorption process in mesopores by combining in situ Anomalous Small-Angle X‑ray Scattering and X‑ray Absorption Spectroscopy

Armin Hoell¹, Gericke Eike^1,2, Wallacher Dirk¹, Wendt Robert¹, Greco Giorgia¹, Krumrey Michael³, Raoux Simone^1,4, Mascotto Simone⁵

¹Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; ²Institut für Chemie, Humboldt-Universität zu Berlin, Berlin, Germany; ³Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany; ⁴Institut für Physik, Humboldt-Universität zu Berlin, Germany; ⁵Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Germany.

External Resource:

Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C2-CO₂ ternary mixture

Soumya Mukherjee¹, Michael J. Zaworotko²

¹Department of Chemistry, Technical University of Munich, Lichtenbergstrasse 4, 85748 Garching b. Munich, Germany; ²Bernal Institute, Department of Chemical Sciences, University of Limerick, Limerick V94 T9PX, Republic of Ireland

External Resource:

Gas adsorption and separation: tuning the channel electrostatics for CO₂.

Charl Bezuidenhout, Jacopo Perego, Silvia Bracco, Piero Sozzani

University of Milano-Bicocca, Milano, Italy

External Resource:

Elucidation of CO₂ adsorption process in a bis-pyrazolate based MOF through HR-PXRD

Stephanie Terruzzi¹, Rebecca Vismara², Simona Galli², Valentina Colombo¹

¹University of Milan, Milan, Italy; ²Università degli studi dell'Insubria, Como, Italy

External Resource:

Introduction to session

Chris Ling, Philip Lightfoot

Uncovering hidden complexity in oxygen deficient perovskites

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

University of Antwerp, Antwerpen, Belgium

External Resource:

Understanding the thermal expansion in layered perovskite chalcogenides

James M. Rondinelli

Northwestern University, Evanston, United States of America

External Resource:

Octahedral tilting in Prussian blue analogues

Hanna L. B. Boström¹, William R. Brant², Anthony E. Phillips³

¹Max Planck Institute for Solid State Research, Germany; ²Uppsala Universitet, Sweden; ³Queen Mary University of London, UK

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Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb_0.5Bi_0.5)(Ti_0.5Fe_0.5)O₃

Pragya Singh¹, Chandan Upadhyay¹, Zuzana KonÔpková², Hanns-Peter Liermann², Dhananjai Pandey¹

¹Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India; ²PETRA III, Deutsches Elektronen-Synchrotron (DESY), 22607 Hamburg, Germany

External Resource:

In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction

Lucas Atila Bernardes Marçal¹, Eitan Oksenberg^2,3, Dmitry Dzhigaev¹, Susanna Hammarberg¹, Amnon Rothman³, Alexander Björling⁴, Eva Unger^5,6, Anders Mikkelsen¹, Ernesto Joselevich³, Jesper Wallentin¹

¹Synchrotron Radiation Research and NanoLund, Lund University, 22100 Lund, Sweden; ²Center for Nanophotonics, AMOLF, 1098 XG Amsterdam, Netherlands; Department of Materials; ³Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel; ⁴MAX IV Laboratory, Lund University, 22100 Lund, Sweden; ⁵Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Hybrid Materials Formation and Scaling, 12489 Berlin, Germany; ⁶Division of Chemical Physics and NanoLund, Lund University, 22100 Lund, Sweden

External Resource:

Unraveling the mysterious intermediate state in Zr-rich PbZr_1-xTi_xO₃

Nan Zhang¹, Zheyi An¹, Marek Pasciak², Hiroko Yokota³, Mike Glazer^4,5, Zuo-Guang Ye⁶

¹Electronic Materials Research Laboratory, Xi'an Jiaotong University, Xi'an, China, People's Republic of; ²Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; ³Department of Physics, Chiba University, Chiba City, Japan; ⁴Department of Physics, University of Oxford, Oxford, United Kingdom; ⁵Department of Physics, University of Warwick, Coventry, United Kingdom; ⁶Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, Canada

External Resource:

Introduction to session

Mariusz Jaskolski, Anthony Linden

Celebrating the 50^th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids

Stephen K. Burley

RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Department of Chemistry and Chemical Biology, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, United States

External Resource:

Data scrutiny in IUCr journals

Brian McMahon

International Union of Crystallography, Chester, United Kingdom

External Resource:

Crystallographic review - perspectives from a chemical structural database

Suzanna Ward, Natalie Johnson, Matthew Lightfoot

The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom

External Resource:

How not to publish structural results

Alexander Wlodawer

National Cancer Institute, Frederick, MD, United States of America

External Resource:

Evolution of macromolecular model quality

Dariusz Brzezinski^1,2,3, Zbigniew Dauter⁴, Wladek Minor³, Mariusz Jaskolski^1,5

¹Center for Biocrystallographic Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; ²Institute of Computing Science, Poznan University of Technology, Poznan, Poland; ³Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, USA; ⁴Synchrotron Radiation Research Section, Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA; ⁵Department of Crystallography, Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland

External Resource:

EMDA - Tools for cryoEM map validation

Rangana Sanjeewa Warshamanage

MRC Laboratory of Molecular Biology, Cambridge, United Kingdom

External Resource:

MStruct - software for MicroStructure analysis by powder diffraction

Zdeněk Matěj¹, Milan Dopita²

¹MAX IV Laboratory, Lund University, Lund, Sweden; ²Charles University, Faculty of Mathematics and Physics, Prague

External Resource:

Advanced tools for charge density refinement/modelling with MoProSuite

Christian Jelsch, Benoit Guillot

CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France

Software tools for flexibility and symmetry analysis of macromolecules

Sergei Grudinin

CNRS, Grenoble, France

External Resource:

Introduction to session

David Babonneau, Baerbel Krause

In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering

Jolien Dendooven¹, Eduardo Solano^1,2, Ji-Yu Feng¹, Ranjith K. Ramachandran¹, Matthias M. Minjauw¹, Michiel Van Daele¹, Alessandro Coati³, Daniel Hermida-Merino⁴, Christophe Detavernier¹

¹Ghent University, Dept. of Solid State Sciences, COCOON Group, Krijgslaan 281/S1, 9000 Gent, Belgium; ²ALBA Synchrotron Light Source, SWEET-NCD Beamline, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain; ³Synchrotron SOLEIL, SixS Beamline, L’Orme des Merisiers, Saint-Aubin, BP48, 91192 Gif-sur-Yvette, France; ⁴ESRF European Synchrotron, DUBBLE Beamline BM26, Avenue des Martyrs, CS40220, 38043 Grenoble, France

External Resource:

Symmetry-breaking in double gyroid block copolymer film

Seungyun Jo¹, Haedong Park², Taesuk Jun¹, Kwangjin Kim², Hyunsoo Jung¹, Sungmin Park³, Byeongdu Lee⁴, Seungwoo Lee^2,5, Du Yeol Ryu¹

¹Department of Chemical and Biomolecular Engineering, Yonsei University, Republic of Korea; ²KU-KIST Graduate School of Converging Science and Technology, Korea University, Republic of Korea; ³Advanced Materials Division, Korea Research Institute of Chemical Technology, Republic of Korea; ⁴Argonne National Laboratory, Lemont, United States of America; ⁵Department of Integrative Energy Engineering, Department of Biomicrosystem Technology, and KU Photonics Center, Korea University, Republic of Korea

External Resource:

Growth studies of thin films with total scattering in real time

Martin Roelsgaard¹, Ann-Christin Dippel², Bo Brummerstedt Iversen¹

¹Department of Chemistry & iNANO, Aarhus University, Aarhus C, Denmark; ²PETRA III, Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany

External Resource:

Poster session abstracts

Radomír Kužel

Exploiting new generation ab initio and homology models from databases for MR

Adam J Simpkin¹, Jens M H Thomas¹, Ronan M Keegan², Daniel J Rigden¹

¹Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB, England; ²STFC, Rutherford Appleton Laboratory, Research Complex at Harwell, Didcot OX11 0FA, England

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The analysis of CH-π interaction in protein–carbohydrate binding

Josef Houser^1,2, Stanislav Kozmon^1,3, Deepti Mishra¹, Zuzana Hammerova², Michaela Wimmerova^1,2,4, Jaroslav Koca^1,2

¹Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; ²National Centre for Biomolecular Research, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; ³Institute of Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, 845 38 Bratislava, Slovak Republic; ⁴Department of Biochemistry, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic

External Resource:

On the role of CO…CO interactions in the classification of beta-turns.

Consiglia Tedesco, Nancy D'Arminio, Valentina Ruggiero, Giovanni Pierri, Anna Marabotti

University of Salerno, Fisciano, Italy

External Resource:

Structural Characterization of missense mutation identified in BRCA2 using Comparative Biophysical and Dynamics Studies

Mudassar Ali Khan^1,2, Mohd. Quadir Siddiqui³, Ashok K Varma^1,2

¹Advanced Centre for Treatment Research and Education in Cancer, Kharghar, Navi Mumbai, India; ²Homi Bhabha National Institute, Mumbai, India; ³Alberta RNA Research and Training Institute, Department of Chemistry and Biochemistry, University of Lethbridge, 4401 University Drive, Lethbridge, AB T1K 3M4, Canada

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De novo detection of symmetry in cryo-EM density maps

Michal Tykač¹, Jiří Černý¹, Garib N. Murshudov²

¹Czech Academy of Sciences, Prague, Czech Republic; ²MRC Laboratory of Molecular Biology

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PISACov: Expanding jsPISA with evolutionary covariance data to better determine protein quaternary state from a crystal structure

José Javier Burgos-Mármol¹, Ronan M. Keegan², Eugene Krissinel², Daniel J. Rigden¹

¹ISMIB, University of Liverpool, Liverpool, United Kingdom; ²UKRI-STFC, Rutherford Appleton Laboratory, Didcot, United Kingdom

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PDBe-KB: a community-driven resource for structural and functional annotations

Mihaly Varadi, PDBe-KB Consortium

EMBL-EBI, Hinxton, United Kingdom

External Resource:

EvoDock: Optimization of protein-ligand binding interfaces

Maximilian Edich¹, Marcel Friedrichs²

¹University of Hamburg; ²Bielefeld University

External Resource:

Effects of mutations in the NMDA receptor GluN1 subunit on binding and dynamics: a computational approach

Zheng Chen^1,2, W. Bret Church¹, Karine Bastard¹, Anthony P. Duff³, Thomas Balle^1,2

¹Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, NSW 2006, Australia; ²Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia; ³Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia

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Base pairs and their higher order structures

Małgorzata Cabaj, Paulina Dominiak

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland

External Resource:

The rotag library: generating protein structure-specific side-chain rotamer libraries

Algirdas Grybauskas, Saulius Gražulis

Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania

External Resource:

Patterson positivity combined with statistical matching can estimate unobserved intensities

Anders Kadziola

University of Copenhagen, Copenhagen, Denmark

How the point mutation of NPC1 can affect the cholesterol transport efficiency : Molecular dynamics study

HYEJIN YOON¹, Soonmin Jang², Hyunah Jeong², Hyung Ho Lee¹

¹Seoul National University, Seoul, Korea, Republic of (South Korea); ²Sejong University, Seoul, Korea, Republic of (South Korea)

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Modeling large protein structures as graphs for automated analysis of their topology

Jan Niclas Wolf, Mariella Zunker, Jörg Ackermann, Ina Koch

Molecular Bioinformatics, Goethe-University, Frankfurt am Main, Germany

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Investigation of Furin inhibition to block SARS-CoV-2 spike protein cleavage and Structural stability via molecular docking and molecular dynamics simulations

Jaganathan Ramakrishnan, Archana Chinnamadhu, Kumaradhas Poomani

Laboratory of Biocystallography and Computational Molecular Biology, Department of Physics, Periyar University, Salem-636 011, India.

External Resource:

The first hydration layer around biomolecules is site-specific

Lada Biedermannová, Bohdan Schneider

Institute of Biotechnology, Vestec near Prague, Czech Republic

External Resource:

Probing Protein Structures in Solution by Molecular Dynamics Simulation and Small-Angle X-ray Scattering

Hsiao-Ching Yang¹, Shang-Wei Lin¹, Yung-Chi Ge¹, Ming-Yi Huang¹, Cheng-Han Yang¹, Wei-Min Liu¹, Anthony P. Duff², Chun-Ming Wu³, Yi-Kang Lan⁴, An-Chung Su⁴, Yi-Qi Yeh³, U-Ser Jeng^3,4, Pi-Tai Chou⁵

¹Department of Chemistry, Fu Jen Catholic University, Xinzhuang 24205, Taiwan; ²National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234, Australia; ³National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; ⁴Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan; ⁵Department of Chemistry, National Taiwan University, Taipei City 10617, Taiwan

External Resource:

Poster session abstracts

Radomír Kužel

Fragment Based Drug Discovery of SARS-CoV-2 Main Protease

Weixiao Song, Sen Li, AhWing Edith Chan, Alun Coker

University College London, London, United Kingdom

External Resource:

Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus

vikram Dalal¹, Pramod Kumar¹, Gaddy Rakhaminov², Aneela Qamar², Xin Fan², Howard Hunter², Shailly Tomar¹, Dasantila Golemi-Kotra², Pravindra Kumar¹

¹Department of Biotechnology, IIT Roorkee, Roorkee, India; ²Department of Biology,York University, 4700 Keele Street, Toronto, Canada

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Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity.

Tatyana Prudnikova¹, Daria V Vasina², Dmitry Loginov¹, Ivana Kuta Smatanova¹

¹Laboratory of Structural Chemistry, Institute of Chemistry, Faculty of Science, University of South Bohemia in České Budějovice, Czech Republic; ²N.F. Gamaleya National Research Centre for Epidemiology and Microbiology, Ministry of Health of the Russian Federation, 123098 Moscow, Russia.

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Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite

Hirotake Furihata¹, Satoshi Yamanaka², Toshiaki Honda³, Norio Shibata³, Masaru Tanokura¹, Tatsuya Sawasaki², Takuya Miyakawa¹

¹Graduate School of Agricultural and Life Sciences, The University of Tokyo; ²Proteo-Science Center, Ehime University; ³Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology

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Structure determination of the motor domain of centromere associated protein E

Asuka Shibuya¹, Naohisa Ogo², Jun-ichi Sawada², Akira Asai², Hideshi Yokoyama¹

¹Faculty of Pharmaceutical Sciences, Tokyo University of Science; ²Center for Drug Discovery, Graduate School of Pharmaceutical Sciences, University of Shizuoka

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Structural studies towards the development of an oral main protease (Mpro) inhibitor to treat SARS-CoV-2 infection

Joanne Lemieux¹, Muhammad Bashir Khan¹, Arutyunova Arutyunova¹, Jimmy Lu¹, James Nieman³, D. Lorne Tyrrell², Howard S Young¹

¹Department of Biochemistry, University of Alberta, Edmonton, Canada; ²Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Alberta, Canada; ³Li Ka Shing Applied Virology Institute, University of Alberta, Edmonton, Alberta, Canada,

External Resource:

Poster session abstracts

Radomír Kužel

Machine Learning on Experimental Crystal Structures to parametrize Models of the Gibbs Energy in Computational Crystallography

Detlef WM Hofmann¹, Liudmila LN Kuleshova²

¹CRS4, Pula, Italy; ²FlexCryst, Uttenreuth, Germany

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Predicting the packing behaviour of porous organic cages

Emma Helen Wolpert, Kim E Jelfs

Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, White City Campus, London, W12 0BZ, UK

External Resource:

Come for the drug, stay for the solvent!

Ioana Sovago, Peter Wood

The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB1 2EZ, UK

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Structural characterization of Cu-tpy-nucleotide ternary complexes

Suma Dilipkumar, Nethaji Munirathinam

Indian Institute of Science, Bengaluru, India

External Resource:

CSP: Paracetamol via Grid Search & PSO

Milan Kočí

FSNPE,Czech Technical University in Prague, Prague, Czech Republic

External Resource:

Poster session abstracts

Radomír Kužel

Combined structural and spectroscopic investigations of a series of photo- and thermoswitchable trinitrocobalt(III) coordination compounds in the solid state

Krystyna A. Deresz, Sylwia E. Kutniewska, Radosław Kamiński, Katarzyna N. Jarzembska

Chemistry Department, University of Warsaw, Warsaw, Poland

Structural characterization and cation distribution of Cr³⁺ substituted cobalt ferrite

M.A. Islam¹, M.Z. Ahsan², F.A. Khan¹

¹Department of Physics, Bangladesh University of Engineering and Technology, Dhaka 1000, Bangladesh; ²Departments of Chemistry and Physics, Gono Biishwabidyalay, Savar, Dhaka-1344, Bangladesh

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Strain analysis of SiNWs-GQDs core-shell heterostructures

Cosmin Romanitan, Pericle Varasteanu, Antonio Radoi, Cristina Pachiu, Iuliana Mihalache

National Institute of Microtehnologies, Bucharest, Bucharest, Romania

Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational IR spectroscopy

Nicholas Thien Tam Tran¹, Ryan McEvey Trevorah¹, Christopher Thomas Chantler¹, Dominique Appadoo², Feng Wang³

¹School of Physics, The University of Melbourne, Parkville, Victoria 3010, Australia; ²Australian Synchrotron, 800 Blackburn Rd, Clayton Victoria 3168, Australia; ³Department of Chemistry and Biotechnology, Swinburne University of Technology, Hawthorn, Victoria 3122, Australia

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MBE growth Monitoring of a single GaAs nanowire by in-situ X-ray nano-diffraction

Ullrich Pietsch¹, Sayad Mohammad Mostavi Kashani¹, Jonas Vogel³, Arman Davtyan¹, Danial Bahrami¹, Ludwig Feigl², Julian Jakob², Philipp Schroth², Tilo Baumbach², Vladimir G. Dubrovskii⁴

¹University of Siegen, Siegen, Germany; ²Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany; ³University of Mainz, Germany; ⁴St. Petersburg State University, Russia

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Controlled tuning of atomistic structure in functional materials by acoustic standing waves and electric fields

Christian Ludt¹, Elena Ovchinikova², Anton Kulikov³, Dimitri Novikov⁴, Dirk Meyer¹, Matthias Zschornak¹

¹Institute of Experimental Physics, Technische Universität Bergakademie Freiberg, Leipziger Str. 23, 09599 Freiberg, Germany; ²Physics Department, Moscow State University, 119991 Moscow, Russia; ³A.V. Shubnikov Institute of Crystallography, FSRC “Crystallography and Photonics” RAS, Leninskiy Prospekt, 59, 119333 Moscow, Russia; ⁴Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany

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Structure and luminescent properties of KGd_1−xEu_x(MoO₄)₂ (0≤x≤1)

Svetlana M. Posokhova, Dina V. Deyneko, Bogdan I. Lazoryak, Vladimir A. Morozov

Lomonosov Moscow State University, Moscow, Russian Federation

Catalytic development and medical application of transition metal complexes (Re, Co, Cu) containing novel Salicylidene Schiff bases

Hannah van Dyk, Frederick Jacobus Francois Jacobs, Alice Brink

University of the Free State, Bloemfontein, South Africa

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Understanding small rhenium molecules kinetically and structurally in a macromolecular setting

Frederick Jacobus Francois Jacobs, Alice Brink

University of the Free State, Bloemfontein, South Africa

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Excitation energy dependent tunable emission in SrZnO₂ nanophosphors

- Manju^1,2, Ankush Vij³, Anup Thakur¹

¹Advanced Materials Research Lab, Department of Basic and Applied Science, Punjabi University, Patiala 147 002, Punjab, India; ²Department of Physics, Punjabi University, Patiala 147 002, Punjab, India; ³Nanophosphors Lab, Department of Physics, Amity University Haryana, Gurgaon 122 413, Haryana, India

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Photocrystallographic studies of novel nickel (II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments

Patryk Borowski¹, Sylwia Ewa Kutniewska¹, Radosław Kamiński¹, Adam Krówczyński¹, Dominik Schaniel², Katarzyna Natalia Jarzembska¹

¹University of Warsaw, Warsaw, Poland; ²Universite de Lorraine & CNRS, Vandoeuvre-les-Nancy,France

Hybrid halobismuthates: structure and optical properties

Petr A. Buikin^1,4, Vitalii Yu. Kotov^2,4, Alexander A. Korlyukov³, Andrey B. Ilyukhin⁴

¹D. Mendeleev University of Chemical Technology of Russia, 125047,Moscow, Russian Federation; ²National Research University Higher School of Economics, 101000, Moscow, Russian Federation; ³Institute of Organoelement Compounds of RAS, 119991, Moscow, Russian Federation; ⁴N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russian Federation

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The Manipulation Of Metal-Metal Bonding Distances By Variation Of The Size Of N-Substituents On PNP Ligand Systems

Christo van Staden, Hendrik Gideon Visser, Marietjie Schutte-Smith

University of the Free State, Bloemfontein, South Africa

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Poster session abstracts

Radomír Kužel

Kinetic and thermodynamic control in assembly of rare-earth cyamelurates

Albina Isbjakowa, Vladimir Chernyshev, Viktor Tafeenko, Leonid Aslanov

Moscow State University, Leninskie Gory 1, Moscow, 119991, Russian Federation

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High pressure, high temperature crystallography of graphite intercalation compounds

Alexandre Courac (Kurakevych)

IMPMC - Sorbonne University, Paris, France

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Polystyrene modification by cellulose derivative and organoclay

Lorenci Gjurgjaj¹, Enida Nushi², Altin Mele^2,3, Ardita Mele³, Dorina Mele³, Igli Qoshja³

¹University of Tirana, Tirana, Albania; ²Center of Techniques Studies, Ivodent Academy, Tirana, Albania; ³Department of Prosthodontics, Ivodent Academy, Tirana, Albania

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SYNTHESIS, STRUCTURAL STUDY, BIOLOGICAL AND NLO PROPERTIES OF THREE NEW HYBRID COMPOUNDS OF DAPSONE

Amani Hind Benahsene¹, Lamia Bendjeddou¹, Rokaya Henchiri^2,3, Nasreddine Ennaceur^2,3, Samia Zaout⁴

¹Unité de recherche de chimie de l’environnement moléculaire et structurale URCHEMS, Constantine, Algeria; ²Laboratory of Materials, Energy and Environment UR14-ES26, University of Gafsa, 2100 Gafsa, Tunisia; ³Laboratory of Quantum and Molecular Photonics, Institut d'Alembert, École normale supérieure Paris-Saclay, 94230 Cachan, France; ⁴4Laboratoire d’Electrochimie des Matériaux Moléculaires et des Complexes Université Sétif 1, Algérie

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Synthesis and Characterization of ZnMgMOF-74

Juliana Assunção Pereira de Figueiredo, Gabriel Galvani, João Alves, Laise Amorim, Maximiliano Zapata, Carlos Pinheiro

Universidade Federal de Minas Gerais, 31270-901/ Belo Horizonte, MG , Brazil

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Crystallographic Aspects of the Propanoate Salts

Jan Fábry, Erika Samolová

Institute of Physics of the Czech Academy of Sciences, Praha 8, Czech Republic

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Kinetics in the gas adsorption process of porous coordination polymers by time-resolved X-ray powder diffraction measurement

Hirotaka Ashitani¹, Shogo Kawaguchi², Hiroki Ishibashi¹, Kenichi Otake³, Susumu Kitagawa³, Yoshiki Kubota¹

¹Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan; ²Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo 679-5198, Japan; ³Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Kyoto 606-8501, Japan

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Multi-interactive coordination network featuring a ligand with topologically isolated p-orbitals

Yuki Wada, Hiroyoshi Ohtsu, Pavel M Usov, Masaki Kawano

Tokyo Institute of Technology, Tokyo, Japan

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Large pore isoreticular MOFs as tunable nanoreactors

Christophe M.L. Vande Velde, Rosa Fucci, Pegie Cool

University of Antwerp, Antwerpen, Belgium

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Nalidixic acid-Ca(II) derivatives: discrete complexes and metal-organic frameworks

Vania Andre^1,2, Paula C. Alves^1,2, Catarina Bravo^1,2, Juliana Mota^1,2

¹Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Portugal; ²IST-ID, Lisbon, Portugal

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Multifunctional MOFs Based on Imidazoletricarboxylic Acid for Gas Adsorption, Sensing and Catalysis

Anantharaman Ganapathi

Indian Institute of Technology (IIT), Kanpur, India

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Fluorination and co-doping of ZIF-8 by ball mill grinding for efficient oxygen reduction electrocatalysis

Max Rautenberg^1,2, Marius Gernhard³, Christina Roth³, Franziska Emmerling^1,2

¹Federal Institute for Materials research and Testing, Berlin, Germany; ²Humboldt-Universität zu Berlin, Berlin, Germany; ³Universität Bayreuth, Bayreuth, Germany

Controlling nanoparticle synthesis derived from bimetallicmetal-organic frameworks

Zhihengyu Chen¹, Zhijie Chen², Omar Farha^2,3, Karena W. Chapman¹

¹Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States; ²Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, Illinois 60208, United States; ³Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States

Poster session abstracts

Radomír Kužel

Recognition of domain patterns using high-resolution single crystal X-ray diffraction

Semën Gorfman

Tel Aviv University, Tel Aviv, Israel

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Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr_1/2Ba_1/2MnO₃

Daisuke Okuyama¹, Kunihiko Yamauchi^2,3, Hideaki Sakai^4,5, Yasujiro Taguchi⁶, Yoshinori Tokura^6,7, Kunihisa Sugimoto⁸, Taku J Sato¹, Tamio Oguchi^2,9

¹IMRAM, Tohoku University, Sendai, Japan; ²ISIR-SANKEN, Osaka University, Ibaraki, Japan; ³ESICB, Kyoto University, Kyoto, Japan; ⁴Department of Physics, Osaka University, Toyonaka, Japan; ⁵PRESTO, Japan Science and Technology Agency, Kawaguchi, Japan; ⁶RIKEN Center for Emergent Matter Science, Wako, Japan; ⁷Tokyo College and Department of Applied Physics, University of Tokyo, Tokyo, Japan; ⁸JASRI SPring-8, Hyogo, Japan; ⁹CSRN, Graduate School of Engineering Science, Osaka University, Toyonaka, Japan

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Distortion mode anomalies at T_MIT = T_Nin bulk PrNiO₃

Y. Maximilian Klein¹, Dariusz. J. Gawryluk¹, Tian Shang¹, Denis Sheptyakov², Vladimir Pomjakushin², Lukas Keller², Nicola Casati³, Philippe Lacorre⁴, Maria T. Fernández-Díaz⁵, Juan Rodríguez-Carvajal⁵, Marisa Medarde¹

¹Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; ²Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; ³Swiss Light Source, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; ⁴Institut des Molécules et Matériaux du Mans (IMMM) - UMR 6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans, France; ⁵Institut Laue Langevin, 71 avenue des Martyrs, CS 20156 -38042 Grenoble CEDEX 9, France

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Thermoelastic instabilities in rare-earth perovskites REScO₃ (RE = Nd, Sm, Tb, Dy)

Christian Hirschle¹, Jürgen Schreuer¹, Steffen Ganschow², Isabelle Schulze-Jonack²

¹Ruhr-Universität Bochum, Bochum, Germany; ²Leibniz-Institut für Kristallzüchtung, Berlin, Germany

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Heterovalent doping of a 1D hybrid pseudo-perovskite: B site vacancy and short-range order

Candida Pipitone¹, Francesco Giannici¹, Antonino Martorana¹, Antonietta Guagliardi², Gonzalo García-Espejo³, Norberto Masciocchi³

¹Dipartimento di Fisica e Chimica “Emilio Segrè”, Università di Palermo, viale delle Scienze, 90128 Palermo; ²Istituto di Cristallografia & To.Sca.Lab., Consiglio Nazionale delle Ricerche, via Valleggio 11, 22100 Como, Italy; ³Dipartimento di Scienza e Alta Tecnologia & To.Sca.Lab., Università dell’Insubria, via Valleggio 11, 22100 Como, Italy

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Structure of the RNiO₃ single crystals (R = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu)

Dariusz Jakub Gawryluk¹, Yannick Maximilian Klein¹, Mirosław Kozłowski², Philippe Lacorre³, Anthony Linden⁴, Marisa Medarde¹

¹Paul Scherrer Institut, Villigen PSI, Switzerland; ²Łukasiewicz Research Network Tele & Radio Research Institute, Warsaw, Poland; ³Institut des Molécules et Materiaux du Mans (IMMM) –UMR 6283 CNRS, Le Mans Université, Le Mans, France; ⁴Department of Chemistry, University of Zürich, Zürich, Switzerland

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The magnetic-structural relationships of [CuX₆]^4- [X = Cl^-or Br^-] perovskites containing n-carboxyalkylammonium cations of various chain lengths

Shalene Natalia Bothma¹, Mark. M Turnbull², Belinda van der Westhuizen¹, Christopher. P Landee³, Charles Sheppard⁴, Liezel Van der Merwe¹, Fan Xiao^5,6, Melanie Rademeyer¹

¹Department of Chemistry, University of Pretoria, Pretoria, South Africa; ²Carlson School of Chemistry and Biochemistry,Clark University, 950 Main St., Worcester, Massachusetts, 01610, USA; ³Department of Physics,Clark University, 950 Main St., Worcester, Massachusetts, 01610, USA; ⁴Cr Research group, Department of Physics, University of Johannesburg, Auckland Park, Johannesburg, 2006, South Africa; ⁵Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland; ⁶Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, Bern, Switzerland

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Halide Perovskites – structural systematisation and what we learn from it.

Joachim Breternitz^1,2, Susan Schorr^1,3

¹Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; ²Universität Potsdam, Potsdam, Germany; ³Freie Universität Berlin, Berlin, Germany

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Stoichiometric molecular hydration of interstitial sites in a close-packed ionic lattice

Chris Ling¹, Frederick Marlton¹, Alex Brown¹, Andrey Maljuk², Bernd Büchner², William Lewis¹, Matthew Sale¹, Ian Luck¹

¹The University of Sydney, Sydney, Australia; ²IFW-Dresden, Dresden, Germany

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Effect of Bi non-stoichiometry on the crystallographic structure of Na_1/2Bi_1/2TiO₃

Ahmed Gadelmawla¹, Kevin Riess¹, Manuel Hinterstein², Kyle Webber¹, Neamul Khansur¹

¹Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany; ²Karlsruher Institut für Technologie, Karlsruhe, Germany

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Synthesis, Structure and Simulation of magnetic disorder of doped Copper manganite La_0.65 Ce_0.05 Sr_0.3 Mn_1-x Cu_xO₃

MAROUAN OUMEZZINE

University of Monastir, Monastir, Tunisia

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Fascinating structure and physical properties of lead-free hybrid perovskites for multifunctional applications

Seham Kamal Abdel-Aal¹, Ahmed Sabry Abdel-Rahman¹, Gabor Bortel², Arron Pekker², Katalin Kamaras², Gyula Faigel²

¹Cairo University, Giza, Egypt; ²Wigner Research Centre for Physics, Hungarian Academy of Sciences

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Crystal structure of SrCo_1-xMo_xO_3-δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells

Stefania Orozco Gil^1,2, Ana Laura Larralde², Susana Adelina Larrondo^1,3, Diego Germán Lamas²

¹UNIDEF-MINDEF-CONICET, Departamento de Investigaciones en Sólidos, CITEDEF; ²ITECA-ECyT-UNSAM-CONICET, Laboratorio de Cristalografía Aplicada; ³Instituto de Investigación e Ingeniería Ambiental, 3iA-UNSAM

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Incommensurate structures of Pb(Zr,Sn)O₃

Marek Paściak¹, Irena Jankowska-Sumara², Maria Podgórna², Andrzej Majchrowski³, Miloš Kopecký¹, Jiří Kub¹

¹Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic; ²Institute of Physics, Pedagogical University, ul. Podchorążych 2, Kraków, Poland; ³Institute of Applied Physics, Military University of Technology, ul. Gen. Witolda Urbanowicza 2, 00-908 Warsaw, Poland

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Experimental Electron Density Distribution and QTAIM Topological Analysis for the Perovskite Mineral: Sulphohalite – Na₆(SO₄)₂FCl

Agata Wróbel, Roman Gajda, Krzysztof Woźniak

1Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Poland

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Why the knowledge of the anharmonicity is important for the structural processes that govern the orthorhombic/tetragonal phase transformation in chlorine-substituted MAPbI₃

Götz Schuck¹, Daniel M. Többens¹, Tong Sy Tien², Susan Schorr^1,3

¹Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; ²University of Fire Prevention and Fighting, Vietnam; ³Freie Universität Berlin, Germany

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In situ structure characterization of perovskite-based catalysts

Simone Gallus, Eko Budiyanto, Claudia Weidenthaler

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

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Pulsed-laser deposition of LuFeO₃ – an in-situ x-ray diffraction study

Václav Holý¹, Lukáš Horák¹, Sondes Bauer², Adriana Rodrigues², Berkin Nergis², Tilo Baumbach²

¹Charles University, Praha, Czech Republic; ²Karlsruhe Institute of Technology, Karlsruhe, Germany

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