Conference Agenda

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).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 02:50:29am CET

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Session Overview
Date: Friday, 20/Aug/2021
9:00am - 9:50amKN-28: 4th generation SR and XFEL facilities: new era in crystallography and material science
Location: Terrace 2A
Session Chair: Elena Boldyreva

Aleksandr Blagov


Fourth-generation Synchrotron radiation and XFEL facilities: new era in crystallography and material science.

Alexander Eugenievich Blagov

National Research Center «Kurchatov Institute», Moscow, Russian Federation

9:00am - 9:50amKN-29: Crystal engineering of adaptive smart materials: from mechanical bending to self-healing
Location: Terrace 2B
Session Chair: Masaki Kawano

Malla Reddy


Crystal engineering of adaptive smart materials: from mechanical bending to self-healing

C Malla Reddy

Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, 741246, India

9:00am - 9:50amKN-30: Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis
Location: Club A
Session Chair: Julie Bouckaert

Arockiasamy Arulandu


Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis

Arockiasamy Arulandu1, Akanksha Tomar1, Azeem Khan1, Sibasis Sahoo1, Muthu Sankar Aathi1, Shobhan Kuila1, Anmol Chandele1, Jawahar L Mehta2, Kottayil I Varughese3

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 - 10:20amMorning break 6: Posters, coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-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)

10:20am - 10:25am

Introduction to session

Rita Giordano, Harold Roger Powell

10:25am - 10:55am

Predicting experimental phasing success for data triaging

Melanie Vollmar1, Irakli Sikharulidze1, Gwyndaf Evans1,2

1Diamond Light Source, Didcot, United Kingdom; 2Rosalind Franklin Institute, Didcot, United Kingdom

10:55am - 11:25am

Deep learning entering the post-protein structure prediction era : new horizons for structural biology

Sergei Grudinin

Univ. Grenoble Alpes, CNRS, Grenoble INP, LJK, 38000 Grenoble, France

11:25am - 11:45am

How machine learning can supplement traditional quality indicators - and the human eye: A case study

Andrea Thorn1, Kristopher Nolte1, Yunyun Gao1, Sabrina Stäb1, Philip Kollmannsberger2

1Universität Hamburg, Germany; 2Julius-Maximilians-Universität Würzburg, Germany

11:45am - 12:05pm

Learning structure-energy relationships for the prediction of molecular crystal structures

Graeme M Day

University of Southampton, Southampton, United Kingdom

12:05pm - 12:25pm

New generalized crystallographic descriptors for structural machine learning

James Cumby, Sohan Seth, Ruizhi Zhang

University of Edinburgh, Edinburgh, United Kingdom

12:25pm - 12:45pm

Analysis of pre-edge XANES spectra of Fe:SiO4 system by using machine learning methods.

Danil Pashkov, Alexander Guda, Sergey Guda, Alexander Soldatov

Southern Federal University, Rostov-on-Don, Russian Federation

10:20am - 12:45pmMS-74: Structural biology of receptors, signaling and membrane proteins
Location: Club A
Session Chair: Michael Parker

Invited:  Robert Keenan (USA), Isabel Moraes (UK)

10:20am - 10:25am

Introduction to session

Susan Kay Buchanan, Michael Parker

10:25am - 10:55am

Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization

Isabel Moraes1, Peter J. Judge2, Juan F. Bada Juarez2, Danny Axford3, Tristan Kwan1, Anthony Watts2

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

An ER translocon for multi-pass membrane protein biogenesis

Philip T McGilvray1, S Andrei Anghel1, Arunkumar Sundaram1, Frank Zhong1, Michael J Trnka2, James R Fuller1, Hong Hu1, Alma L Burlingame2, Robert J Keenan1

1University of Chicago, Chicago, United States of America; 2University of California, San Francisco, United States of America

11:25am - 11:45am

To eat or not to eat: Cryo-EM structure of melanocortin receptor 4 reveals mechanism of a “hunger switch” initiating satiety signaling.

Oksana Degtjarik1, Hadar Israeli1,2, Li F. Chan3, Danny Ben-Zvi2, Masha Y. Niv4, Peter J. McCormick3, Moran Shalev-Benami1

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

Unravelling the molecular architecture of the Commander assembly

Michael David Healy1, Joanna Sacharz2, Tristan Croll3, David A Stroud2, Brett M Collins1

1The University of Queensland, Brisbane, Australia; 2University of Melbourne, Melbourne, Australia; 3Cambridge Institute fo Medical Research, Cambridge, United Kingdom

12:05pm - 12:25pm

Two-component pore formation by the novel CDCL proteins ALY short and ALY long from Elizabethkingia anophelis

Bronte A Johnstone1, Sara L Lawrence2, Michelle P Christie1, Rodney K Tweten3, Craig J Morton1, Michael W Parker1,2

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

12:25pm - 12:45pm

Mechanistic insights into the synergistic activation ofthe RXR–PXR heterodimer by endocrinedisruptor mixtures

Vanessa Delfosse1, Tiphaine Huet1, Deborah Harrus1, Meritxell Granell1, Maxime Bourguet2, Caroline Gardia-Parège3, Barbara Chiavarina3, Marina Grimaldi3, Sébastien Le Mével4, Pauline Blanc1, David Huang1, Jakub Gruszczyk1, Barbara Demeneix4, Sarah Cianférani2, Jean-Baptiste Fini4, Patrick Balaguer3, William Bourguet1

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 - 12:45pmMS-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)

10:20am - 10:25am

Introduction to session

Jan Ilavský, Semra Ide

10:25am - 10:55am

Characterising Food Materials and the Case for Extended q Scattering

Elliot Paul Gilbert

ANSTO, NSW, Australia

10:55am - 11:25am

"Slow operand" measurements by laboratory small-angle X-ray scattering

Masato Ohnuma1, Shigeru Kuramoto2, Isamu Kaneda3

1Hokkaido University, Sapporo, Japan; 2Ibaraki University, Hitachi, Japan; 3Rakuno Gakuen University, Ebetsu, Japan

11:25am - 11:45am

Breaking Bad: Towards Certifiable Additively Manufactured Alloys Using Post-Build Heat Treatment

Fan Zhang1, Carelyn E. Campbell1, Mark R. Stoudt1, Lyle E. Levine1, Andrew J. Allen1, Eric A. Lass2, Greta Lindwall3

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

Time-evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer

Tereza Košutová1, Daniil Nikitin2, Pavel Pleskunov2, Renata Tafiichuk2, Andrei Choukourov2, Milan Dopita1

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

XRD, USAXS, SAXS and WAXS Investigations of ferroelectric PZN-4.5PT nanoparticles thin Films

Rémi Ndioukane1, Abdoul Kadri Diallo1, Ndeye Coumba Yandé Fall1, Moussa Touré1, Diouma KOBOR1, Tabbetha Amanda Dobbins2, Jan Illavsky3, Laurent Lebrun4

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

The nSoft Autonomous Formulation Laboratory: SANS/SAXS/WAXS Liquid Handling for Industrial Formulation Discovery

Peter A Beaucage, Tyler B Martin

National Institute of Standards and Technology, Gaithersburg, United States of America

10:20am - 12:45pmMS-76(59b): Crystal chemistry with emerging technology II
Location: Club C
Session Chair: Consiglia Tedesco
Session Chair: Toru Asahi
10:20am - 10:25am

Introduction to session

Consiglia Tedesco, Toru Asahi

10:25am - 10:55am

In situ study of chemical synthesis using high-energy X-ray diffraction on beamline I12 at Diamond Light Source

Oxana V. Magdysyuk, Thomas Connolley, Robert Atwood, Stefan Michalik

Diamond Light Source Ltd., Didcot, United Kingdom

10:55am - 11:25am

The solid-state chemistry of rhodium(I) pincer complexes under extreme conditions.

Alexandra Longcake, Jeremiah P. Tidey, Mark S. Senn, Adrian B. Chaplin

University of Warwick, Coventry, United Kingdom

11:25am - 11:45am

Insight into the Structural Variations of Fergusonite-Type Structures: Combined Experimental and Computational Studies

Bryce Mullens1, Maxim Avdeev1,2, Helen Brand3, Subrata Mondal4, Ganapathy Vaitheeswaran5, Brendan Kennedy1

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

Growth and spectroscopic studies of Na2W2O7 crystals doped with Ce+4 and Cr+3 ions, promising scintillation detectors of elementary particles

Veronika Grigorieva, Mariana Rakhmanova, Alexey Ryadun

Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation

12:05pm - 12:25pm

Correlation between structural studies and third order NLO properties of three new semi-organic compounds

Rim Benali-Cherif1, Radhwane Takouachet1, El-Eulmi Bendeif2, Nourredine Benali-Cherif3

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

12:25pm - 12:45pm

Structural, magnetic and optical properties study of tellurium–based: Sr3–xPbxFe2TeO9 (0 ≤ x ≤ 2.25) double perovskites

Abdelhadi El Hachmi1, Bouchaib Manoun1,2, Mohammed Sajieddine3, Peter Lazor4

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

10:20am - 12:45pmMS-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)

10:20am - 10:25am

Introduction to session

Simon Billinge, Angela Trapananti

10:25am - 10:55am

SpecSwap-RMC: A Generalized RMC Approach to Structure, Combining Scattering and Spectroscopic Data

Lars G.M. Pettersson

Stockholm University, Stockholm, Sweden

10:55am - 11:25am

Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data

Maxwell W. Terban1, Lars Grunenberg1,2, Alexander M. Pütz1,2, Sebastian Bette1, Gökcen Savasci1,2,3, Robert E. Dinnebier1, Bettina V. Lotsch1,2,3

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

Order-disorder transitions in battery electrodes studied by operando X-ray scattering

Dorthe Ravnsbæk, Christian Kolle Christensen, Christian Lund Jakobsen, Martin Karlsen

University of Southern Denmark, Odense M, Denmark

11:45am - 12:05pm

Insight into the structure of SiO2-supported Ni-Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering

Nora K. Zimmerli, Paula M. Abdala, Christoph R. Mueller

ETH Zurich, Zurich, Switzerland

12:05pm - 12:25pm

Tuneable Local Structure in Thermoelectric Crystals

Nikolaj Roth

University of Oxford, Oxford, United Kingdom

12:25pm - 12:45pm

Structure of complex aluminosilicate oxide-glasses: the role of zinc intermediate element.

Andrea Bernasconi1,2, Monica Dapiaggi1, Daniel T Bowron3, Giovanni Agostini2,4, Alessandro Pavese5

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 - 12:45pmMS-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)

10:20am - 10:25am

Introduction to session

Gilberto Artioli, Sebastian Bette

10:25am - 10:55am

Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandts’ masterpiece The Night Watch in the Rijksmuseum.

Katrien Keune1, Victor Gonzalez1, Annelies Loon1, Frederique Broers1, Nouchka Keyser de1, Petria Noble1, Frederik VanMeert2, Steven DeMeyer2, Koen Janssens2

1Rijksmuseum, Amsterdam, Netherlands, The; 2AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Belgium,

10:55am - 11:25am

X-ray Microdiffraction of Cultural Heritage: Potentials und Limitations

Christoph Berthold

University of Tuebingen, CCA-BW, Tübingen, Germany

11:25am - 11:45am

XRPD as a tool for the study of pigment-binder interactions: from metal formates to long-chain carboxylates

Silvie Švarcová1, Eva Kočí1, Petr Bezdička1, Silvia Garrappa1, Jiří Plocek1, Ruslan Barranikov1, Libor Kobera2

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

Effects of soft tissue on the crystallographic changes to bone mineral upon heating

Hannah Louise Cross, Charlene Elizabeth Greenwood

Keele University, Liverpool, United Kingdom

12:05pm - 12:25pm

A multidisciplinary study unveils the nature of a Roman ink of the I century AD

Chiaramaria Stani1, Lara Gigli2, Simone Pollastri2, Mirta Sibilia3, Alessandro Migliori3, Francesco D’Amico2, Chiara Schmid4, Sabina Licen5, Matteo Crosera5, Gianpiero Adami5, Pierluigi Barbieri5, Jasper R. Plaisier2, Giuliana Aquilanti2, Lisa Vaccari2, Stefano Buson6, Federica Gonzato6

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

A new tool for ancient artefact conservation studies: Electron Diffraction Tomography to study blue corrosion product in Chinese Bronze sample

Partha Pratim Das1, Enrico Mugnaioli2, Quanyu Wang3, Stavros Nicolopoulos1, Mauro Gemmi2

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 - 12:45pmMS-79(69b): Complex structures of minerals and inorganic materials
Location: Club B
Session Chair: Marie Colmont
Session Chair: Sergey V. Krivovichev
10:20am - 10:25am

Introduction to session

Marie Colmont, Sergei Krivovichev

10:25am - 10:55am

Tracing electron density changes in langbeinite under pressure

Roman Gajda1, Dongzhou Zhang2, Jan Parafiniuk3, Przemysław Dera4, Krzysztof Woźniak1

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

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

Agata Wróbel, Roman Gajda, Krzysztof Woźniak

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

11:25am - 11:45am

Direct observation of pressure induced charge density redistribution at ions in zeolite, hsianghualite

Marcin Stachowicz, Roman Gajda, Krzysztof Woźniak

University of Warsaw, Warsaw, Poland

11:45am - 12:05pm

Structural studies of titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste

Jennifer Readman

University of Central Lancashire, Preston, United Kingdom

12:05pm - 12:25pm

Crystal and Magnetic structures and Dielectric phase transition of the novel Organic-Inorganic Hybrid Halometallate compound: (quinuclidine)[FeCl4]

Palmerina González-Izquierdo1,2, Oscar Fabelo1, Imanol de Pedro del Valle2, María Teresa Fernández-Díaz1, Laura Canadillas-Delgado1, Garikoitz Beobide3, Manuel Sánchez Andújar4

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 - 12:45pmMS-80: 4th generation SR and XFEL Facilities
Location: Terrace 2A
Session Chair: Makina Yabashi
Session Chair: Sofia Diaz-Moreno

Invited: Jean Susini (France)

10:20am - 10:25am

Introduction to session

Makina Yabashi, Sofia Diaz-Moreno

10:25am - 10:55am

The ultra-low emittance synchrotron storage rings: a new paradigm for matter characterization.

Jean Susini

Synchrotron SOLEIL, Gif sur Yvette, France

10:55am - 11:15am

Ultrafast structural changes in matter induced by intense X-ray free-electron laser pulses

Ichiro Inoue1, Yuichi Inubushi1,2, Taito Osaka1, Toru Hara1, Eiji Nishibori3, Makina Yabashi1

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

Pink-beam serial femtosecond crystallography for accurate structure factor determination at an X-ray free electron laser

Karol Nass1, Camila Bacellar1, Claudio Cirelli1, Florian Dworkowski1, Yaroslav Gevorkov2, Daniel James1, Philip J. M. Johnson1, Demet Kekilli1, Gregor Knopp1, Isabelle Martiel1, Dmitry Ozerov1, Alexandra Tolstikova2, Laura Vera1, Tobias Weinert1, Oleksandr Yefanov2, Joerg Standfuss1, Sven Reiche1, Christopher J. Milne1

1Paul Scherrer Institut, Forschungstrasse 111, Villigen, 5232, Switzerland; 2Center for Free-Electron Laser Science, Notkestrasse 85, Hamburg, 22607, Germany

11:35am - 11:55am

Towards a structural biology at organism relevant temperature and chemical conditions

John Richard Helliwell

University of Manchester, Manchester, United Kingdom

11:55am - 12:15pm

Ultrafast dynamical diffraction wavefronts in strained Si imagined with Tele-ptychography

Angel Rodriguez-Fernandez1, Ana Diaz2, Anand H. S. Iyer3, Mariana Verezhak2, Klaus Wakonig2, Magnus H. Colliander3, Dina Carbone4

1Eu XFEL GmbH, Schenefeld, Germany; 2Paul Scherrer Institute, Villigen PSI, Switzerland; 3Chalmers University of Technology, Gothenburg, Sweden; 4MAX IV, Lund University, Lund, Sweden

Advances with EIGER2 (CdTe) detectors for Synchrotron and Laboratory

Stefan Brandstetter, Max Burian

Dectris Ltd, Baden-Daettwil , Switzerland

12:45pm - 2:45pmLunch 6: Posters, lunches
Location: Exhibition and poster area
1:00pm - 2:30pmECA - SIG-11: ECA - SIG-11 Crystallography under Extreme Conditions
Location: Club A
1:00pm - 2:30pmECA - SIG-13: ECA - SIG-13 Molecular Structure and Chemical Properties
Location: virtual
1:00pm - 2:30pmECA - SIG-14: ECA - SIG-14 Dynamics, Disorder, Diffuse Scattering
Location: Club D
1:00pm - 2:30pmECA - SIG-2: ECA - SIG-2 Quantum Crystallography
Location: Club H
1:00pm - 2:30pmECA - SIG-9: ECA - SIG-9 Crystallographic Computing
Location: virtual
1:00pm - 2:30pmECA-1: ECA EC meeting 2
Location: Club C
Session Chair: Udo Heinemann
Session Chair: Arie van der Lee

ECA EC meeting

1:45pm - 2:45pmECA - SIG-7: ECA - SIG-7 Molecular Interaction and Recognition
Location: virtual
2:45pm - 3:50pmSMS-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)

2:45pm - 2:50pm

Introduction to session

Jasper Rikkert Plaisier, Dibyendu Bhattacharyya

2:50pm - 3:20pm

Operando X-ray Absorption Spectroscopy probing Dynamic Processes in Batteries

Moniek Tromp

University of Groningen, Groningen, Netherlands, The

3:20pm - 3:50pm

Operando diagnostics of cathode materials based on novel sodium iron titanites

Victor Vasilevich Shapovalov1, Alexander Alexandrovich Guda1, Vera Valerevna Butova1, Abdelaziz Mohamed Aboraia1, Igol Leonidovich Shukaev2, Alexander Vladimirovich Soldatov1

1Smart Materials Research Institute, Southern Federal University, Rostov-on-Don, Russian Federation; 2Department of Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

2:45pm - 5:10pmMS-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)

2:45pm - 2:50pm

Introduction to session

Stephen Neidle, Charles Bond

2:50pm - 3:20pm

Non-canonical DNA structures and their interactions with small molecule ligands

Liliya A. Yatsunyk, Dana Beseiso, Sawyer McCarthy, Erin Chen, Elizabeth Gallagher, Joanne Miao

Swarthmore College, 500 College Ave, Swarthmore, PA, United States of America

3:20pm - 3:50pm

Structural properties of Alien DNA, an alternative genetic system

Millie M. Georgiadis1, Shuichi Hoshika2, Steven Benner2

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

APE1 Exonuclease Distinguishes Various DNA Substrates by an Induced Space-Filling Mechanism.

Tung-Chang Liu2, Chun-Ting Lin1, Kai-Cheng Chang1, Kai-Wei Guo2, Shuying Wang3, Jhih-Wei Chu4, Yu-Yuan Hsiao2

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

Structural characterization of clinically reported missense mutations identified in BRCA1

Neha Mishra, Suchita Dubey, Ashok K Varma

Tata Memorial Centre Advanced Centre for Treatment, Research and Education in Cancer, Mumbai, India

4:30pm - 4:50pm

Solid-solid phase transition in adenine riboswitch crystals driven by large conformational changes induced by ligand

Jason R. Stagno1, Saminathan Ramakrishnan1, William F. Heinz2, Valentin Magidson2, Xiaobing Zuo3, Yun-Xing Wang1

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

Molecular mechanism of self-antigen recognition by the ligand binding domain of B cell inhibitory co-receptor CD72

Nobutaka Numoto1, Kunio Hirata2, Chizuru Akatsu3, Takeshi Tsubata3, Nobutoshi Ito1

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 - 5:10pmMS-82: Handling of big data in crystallography
Location: 223-4
Session Chair: Wladek Minor
Session Chair: Brinda Vallat
2:45pm - 2:50pm

Introduction to session

Wladek Minor, Brinda Vallat

2:50pm - 3:20pm

IRRMC (https:// Impact on quality of structures in PDB

Marek Grabowski, Marcin Cymborowski, David Cooper, Wladek Minor

UNIVERSITY OF VIRGINIA, Charlottesville, United States of America

3:20pm - 3:50pm

A Gold Standard for the archiving of macromolecular diffraction data

Herbert J. Bernstein1, Andreas Förster2, Aaron S. Brewster3, Graeme Winter4

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

Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron

Santosh Panjikar

Australian Synchrotron, ANSTO, Clayton, Australia

4:15pm - 4:40pm

Rapid response to biomedical challenges and threats

Wladek Minor1, Mariusz Jaskolski2, Alexander Wlodawer3, Zbigniew Dauter3, Joanna Macnar4, Dariusz Brzezinski5, David Cooper1, Marcin Kowiel7, Miroslaw Gilski2, Ivan Shabalin1, Marek Grabowski1, Bernhard Rupp6

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

Development of an on-the-fly data processing with information-lossless compression for CITIUS detectors at SPring-8

Toshiyuki Nishiyama Hiraki1, Toshinori Abe1,2, Mitsuhiro Yamaga1,2, Takashi Sugimoto1,2, Kyosuke Ozaki1, Yoshiaki Honjo1, Yasumasa Joti1,2, Takaki Hatsui1

1RIKEN SPring-8 Center, Hyogo, Japan; 2Japan Synchrotron Radiation Research Institute, Hyogo, Japan

2:45pm - 5:10pmMS-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
Invited: June Wicks (USA)Rachel Husband (Germany)

2:45pm - 2:50pm

Introduction to session

Lars Ehm, Jon Henry Eggert, Vitali Prakapenka, Przemyslaw Dera

2:50pm - 3:20pm

Experimental measures of the orientation dependence of the B1-B2 transformation in shock-compressed MgO

June Ki Wicks

Johns Hopkins University, Baltimore, United States of America

3:20pm - 3:50pm

Simultaneous imaging and diffraction of phase transitions at intermediate compression rates

Rachel J. Husband1, Zsolt Jenei2, Johannes Hagemann1, Earl F. O'Bannon2, William J. Evans2, Andreas Schropp1, Konstantin Glazyrin1, Hanns-Peter Liermann1

1DESY, Notkestrasse 85, 2260 Hamburg, Germany; 2Lawrence Livermore National Laboratory, 7000 East Avenue, L-041 Livermore, CA 94550, USA

3:50pm - 4:10pm

Phase Changes in Dynamically Compressed Water

Michael G Stevenson1, Lisa M V Zinta1, Benjamin Heuser1, Zhiyu He1, Divyanshu Rajan1, Mandy Bethkenhagen1, Martin French1, Armin Bergermann1, Ronald Redmer1, Thomas Cowan2, Oliver Humphries2, Julian Lütgert2, Katja Voigt2, Anja Schuster2, Tommaso Vinci3, Emma E McBride4, Nicholas J Hartley4, Arianna Gleason- Holbrook4, Siegfried Glenzer4, Silvia Pandolfi4, Adrien Descamps4, Benjamin Ofori-Okai4, Christopher Schoenwaelder4, Griffin Glenn4, Luke B Fletcher4, Bob Nagler4, Hae Ja Lee4, Eric Galtier4, Dimitri Khaghani4, Jean-Alexis Hernandez5, Alessandra Ravasio3, Dominik Kraus1,2

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

Investigations of the high-pressure, high-temperature behaviour of Au using laser-driven dynamic compression

Amy Coleman, Raymond Smith, Tom Lockard, Damian Swift, James McNaney

Lawrence Livermore National Laboratory, Livermore, United States of America

4:30pm - 4:50pm

Mineral inclusions as models to characterize deviatoric stress in single crystals

Marta Morana1, Ross J. Angel2, Alice Girani1, Mara Murri1, Frederico Alabarse3, Matteo Alvaro1

1University of Pavia, Pavia, Italy; 2Istituto di Geoscienze e Georisorse, Padua, Italy; 3Elettra Sincrotrone, Basovizza, Trieste, Italy

4:50pm - 5:10pm

High-pressure low-temperature phase transitions and structural development in quasi-two-dimensional transition metal oxychlorides

Achim Mathias Schaller1, Maxim Bykov2,3, Elena Bykova2, Konstantin Glazyrin4, Sander van Smaalen1

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 - 5:10pmMS-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)

2:45pm - 2:50pm

Introduction to session

Alicja Rafalska-Lasocha, Petr Bezdička

2:50pm - 3:20pm

Fingerprinting Natural Ultramarine in 15th-17th century Netherlandish paintings

Koen Henri JANSSENS1,4, Steven De Meyer1, Stijn Legrand1, Frederik Vanmeert1,2, Veronique Buecken3, Annelies van Loon4, Katrien Keune4

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

The variety of calcium bearing efflorescence phases - An explanation by crystal chemistry

Sebastian Bette1,2, Gerhard Eggert2, Robert E. Dinnebier1

1Max-Planck-Institute for Solid State Research, Stuttgart, Germany; 2State Academy of Art and Design, Stuttgart, Germany

3:50pm - 4:10pm

Why is heptagonal symmetry so rare in art and architecture?

Arie van der Lee

Institut Européen des Membranes, Université de Montpellier, ENSCM, CNRS, Montpellier, France

4:10pm - 4:30pm

Crystallography vs. human masterpiece: Li20Mg6Cu13Al42, Mg9Ni6Ga14 and Mg3Ni2Ga structures vs. ivory puzzle balls

Grygoriy Dmytriv1, Nazar Pavlyuk1, Volodymyr Pavlyuk1,2, Helmut Ehrenberg3

1Ivan Franko National University of Lviv, Lviv, Ukraine; 2Częstochowa Jan Długosz University, Częstochowa, Poland; 3Karlsruhe Institute of Technology, Karlsruhe, Germany

4:30pm - 4:50pm

Information theory based symmetry classifications of more or less 2D periodic patterns in Islamic building ornaments and Hans Hinterreiter’s graphic art

Peter Moeck

Portland State University, PORTLAND, Oregon, USA

4:50pm - 5:10pm

Laboratory X-ray powder diffraction as a useful tool for identification of pigments and degradation products in portrait miniatures painted on ivory

Eva Kočí1, Petr Bezdička1, Silvia Garrappa1, David Hradil1, Janka Hradilová2, Michal Pech2

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 - 5:10pmMS-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)

2:45pm - 2:50pm

Introduction to session

Isabella Pignatelli, Berthold Stöger

2:50pm - 3:20pm

Designing Composite Spin Chain Structures Built up of Dimeric and Trimeric Polyhedral Units: The oxides A1+y[(Mn1-xCox)1-zz]O3 (A=Ca, Sr; x = 3/8).

Olivier Perez1, Vincent Caignaert1, Bernard Raveau1, Vincent Hardy Hardy1, Nahed Sakly1, MD Motin Seikh2

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

Diffraction enhancement of symmetry and modular structures

Akihiro UMAYAHARA1,2, Bernd Souvignier1, Massimo Nespolo2

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

Polytypism in cronstedtite; how various stacking sequences of layers affect diffraction pattern

Jiří Hybler

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

4:15pm - 4:40pm

Binary beryllium pnictides: ordered and disordered coloring variants of the diamond structure

Alexander Feige, Marvin Michak, Maxim Grauer, Daniel Günther, Lennart Staab, Christopher Benndorf, Oliver Oeckler

Leipzig University, Faculty of Chemistry and Mineralogy, Leipzig, Germany

2:45pm - 5:10pmMS-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)

2:45pm - 2:50pm

Introduction to session

Catherine Pappas, Yugui Yao, Wenhui Duan, Avadh B Saxena

2:50pm - 3:20pm

Phase separations and nematicity of transition metal impurities

Tomasz Dietl1,2

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

Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal

Xiang Li

Beijing Institute of Technology, Beijing, China, People's Republic of

3:50pm - 4:10pm

Unconventional states and topological defects in Fe-langasite

Maxim V. Mostovoy, Evgenii O. Barts

Zernike Institute for Advanced Materials, University of Groningen, The Netherlands

4:10pm - 4:30pm

Magnetic excitations and structure of the topological semimetal YbMnSb2

Siobhan Maeve Tobin1, Jian-Rui Soh2, Hao Su3, Bachir Ouladdiaf4, Andrea Piovano4, Yang-Feng Guo3, Dharmalingam Prabhakaran1, Andrew Timothy Boothroyd1

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

4:30pm - 4:50pm

Occupancy disorder and magnetism in tetradymite based topological insulators

Laura Christina Folkers1,2,3, Anna Isaeva3,4

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

Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures

Sergey Aksenov1,2, Natalia Kabanova1,3, Nikita Chukanov4,5, Vladislav Blatov3, Sergey Krivovichev6,7

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 - 5:10pmMS-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)


2:45pm - 2:50pm

Introduction to session

Yu-Sheng Chen, Katarzyna N. Jarzembska

2:50pm - 3:20pm

Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives

Simon Grabowsky

University of Bern, Bern, Switzerland

3:20pm - 3:50pm

Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays

Sophie Canton

European XFEL, Schenefeld, Germany

3:50pm - 4:10pm

Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds

Piotr Łaski1, Jakub Drapała2, Radosław Kamiński1, Krzysztof Durka2, Katarzyna Natalia Jarzembska1

1University of Warsaw, Warsaw, Poland; 2Warsaw Institute of Technology, Poland

4:10pm - 4:30pm

Electronic structure of (MePh3P)2[NiII(bdtCl2)2] . (CH3)2SO and (MePh3P)[NiIII(bdtCl2)2], (bdtCl2 - 3,6-dichlorobenzene-1,2-dithiolate)

Jozef Kozisek

STU Bratislava, Bratislava, Slovak Republic

4:30pm - 4:50pm

Unusual carbonyl interactions in co-crystals of urea and dicarboxylic acids

Anna Malgorzata Krawczuk1, Mariusz Mitoraj2

1University of Göttingen, Göttingen, Germany; 2Jagiellonian University in Krakow, Krakow, Poland

4:50pm - 5:10pm

Testing various variants of Hirshfeld atom like refinement.

Michał Chodkiewicz, Magdalena Woińska, Sylwia Pawlędzio, Leonid Patrikeev, Krzysztof Woźniak

University of Warsaw, Warszawa, Poland

2:55pm - 5:55pmSF-6: Software Fayre 6
Location: 221-2
Session Chair: Martin Lutz
Session Chair: Claudia Millán
2:55pm - 3:40pm

AUSPEX: Finding pathologies in macromolecular X-ray data

Yunyun Gao

University Hamburg, Hamburg, Germany

3:40pm - 4:25pm

winPSSP: solving organic materials from powder diffraction


Old Dominion University, Williamsburg, United States of America

4:25pm - 5:10pm

Eval15: Intensity integration of area detector images

Martin Lutz

Utrecht University, Utrecht, Netherlands, The

5:10pm - 5:55pm

Yell: Diffuse scattering analysis in single crystals

Arkadiy Simonov

ETH Zurich, Zurich, Switzerland

3:55pm - 5:25pmSMS-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)

3:55pm - 4:00pm

Introduction to session

Javier Perez

4:00pm - 4:30pm

Representing low-resolution electron density maps from solution scattering data

Thomas Grant

University at Buffalo, Buffalo, United States of America

4:30pm - 5:00pm

Integrative modeling of structure and dynamics of macromolecules based on SAXS profiles and cross-linking mass spectrometry

Dina Schneidman

The Hebrew University of Jerusalem, Jerusalem, Israel

5:10pm - 6:10pmAfternoon break 6: Poster session C2, coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 41 Receptors: Structural biology of receptors, membrane proteins
Session Chair: Michael Parker



Poster session abstracts

Radomír Kužel

Structural anomalies in the Eph receptor due to clinically relevant mutations and the subsequent effect on kinase domain

Shubhashish Chakraborty1,2, Ashok Kumar Varma1,2

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.

Influence of glycosylation on the structure of human natural killer cell receptor NKp30 in complex with its tumor ligand B7-H6

Tereza Skalova1, Ondřej Skořepa2, Barbora Kalousková2, Jan Bláha2, Celeste Abreu2, Jan Dohnálek1, Ondrej Vaněk2

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

CD4+ T cell recognition of pneumolysin, a pore-forming cytolysin derived from Streptococcus pneumoniae presented by a common HLA allotype

Lisa Ciacchi1, Martijn D. B. van de Garde2, Jan Petersen1, Carine Farenc1, Martien C. M. Poelen2, Hugh H. Reid1, Kristin Ladell3, David A. Price3, Cecile A. C. M. van Els2, Jamie Rossjohn1

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

Molecular characterization of the native (non-linked) CD160-HVEM protein complex revealed by initial crystallographic analysis

Simona Lenhartová1, Marek Nemčovič2, Radka Šebová1, Mário Benko1, Dirk Zajonc3,4, Ivana Nemčovičová1

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

Structure-based drug discovery enabled for membrane protein targets

Michael Hennig

leadXpro AG, Villigen, Switzerland

Optimization of the NZ-1 labeling technique for the application to 3D structure analysis

Rie Aruga1, Risako Tamura-Sakaguchi1, Mika Hirose2, Toru Ekimoto1, Rika Oi1, Mika K. Kaneko3, Yukinari Kato3,4, Mitsunori Ikeguchi1,5, Kenji Iwasaki6, Terukazu Nogi1

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

Structure, function and evolution of the orally active insecticidal toxin complex, YenTc

Sarah Piper1,2, Lou Brillault1,2, Joseph Box1, Yu Shang Low1, Irene Chassagnon1, Gabriel Foley1, Nadezhda Aleksandrova1, Lauren Hartley-Tassell4, Cassandra Pegg1, Ben Schulz1, Thomas Ve4, Shaun Lott3, Mark Hurst5, Michael Landsberg1,2

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

Understanding the structural basis of TIR-domain assembly formation in TRAM- and TRIF- dependent TLR signalling

Mengqi Pan, Andrew Hedger, Jeff Nanson, Bostjan Kobe

the University of Queensland, St Lucia, Australia

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 - 6:10pmPoster - 42 Enzymes: Structural biology of enzymes
Session Chair: Mirjam Czjzek



Poster session abstracts

Radomír Kužel

Structural characterisation of mitochondrial complex IV assembly factors

Shadi Magool1, Luke Formosa2, Dinesha Cooray3, David Stroud4, David Aragão5, Michael Ryan2, Megan Maher1

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

Chemical biology and structural studies on the mechanism of regulation of phosphoinositide-dependent protein kinase 1 (PDK1)

Lissy Z. F. Gross1, Mariana Sacerdoti1, Alejandro E. Leroux1, Abhijeet Ghode4, Ganesh S. Anand4, Jörg O. Schulze2, Melissa A. Graewert5, Dmitri I. Svergun5, Sebastian Klinke3, Ricardo M. Biondi1,2

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

Structure of the Caulobacter Crescentus suppressor of copper sensitivity protein C

Guillaume A. Petit1, Karrera Y. Djoko2, Jennifer L. Martin1,3, Maria A. Halili1

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

The structural panorama of L-asparaginases includes an alien from nitrogen-fixing bacteria

Mariusz Jaskolski1, Joanna Loch2, Mirek Gilski1, Barbara Imiolczyk3

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

Structures of a DYW domain shed first light on a unique plant RNA editing regulation principle

Mizuki Takenaka1, Sachi Takenaka1, Tatjana Barthel2, Brody Frink1, Sascha Haag3, Daniil Verbitskiy3, Bastian Oldenkott4, Mareike Schallenberg-Rüdinger4, Christian Feiler2, Manfred S. Weiss2, Gottfried J. Palm5, Gert Weber2

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

Seeing is believing: glycosylation in the crystal structure of human myeloperoxidase

Lucas Krawczyk1, Shubham Semwal1, Goedele Roos1, Pierre Van Antwerpen2, Julie Maria Jozefa Bouckaert1

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

14-3-3 protein dependent modulation of ubiquitin ligase Nedd4-2

Pavel Pohl1,2, Tomáš Obšil1,3, Veronika Obšilová1

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

Bacillithiol disulfide reductase Bdr - insight into a new type of FAD-containing NADPH-dependent oxidoreductases

Marta Hammerstad1, Ingvild Gudim1, Hans-Petter Hersleth1,2

1University of Oslo, Department of Biosciences, Oslo, Norway; 2University of Oslo, Department of Chemistry, Oslo, Norway

Exploring Polysaccharide lyases of PL-5 family through the lens of structure, function, and dynamics

Prerana Dash1,2, Rudresh Acharya1,2

1National Institution of science education and research, Bhubaneswar, India; 2Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, Maharashtra, India

Structural and functional characterization of a DNA binding protein of pIP501– a broad-host-range plasmid

Tamara Margot Isamel Berger1, Nina Gubensäk1, Walter Keller1, Verena Kohler2

1University of Graz, Graz, Austria; 2University of Stockholm, Stockholm, Sweden

First crystallographic study of a glutathione transferase from cyanobacteria

Eva Mocchetti1, Arnaud Hecker2, Benoît Guillot1, Sandrine Mathiot1, Franck Chauvat3, Corinne Cassier-Chauvat3, Claude Didierjean1

1CRM2, UL, CNRS, Nancy, France; 2IAM, UL, INRAE, Nancy, France; 3I2BC, UPS, CNRS, CEA, Paris-Saclay, France

Structural insights into the ferroxidase and iron sequestration mechanisms of ferritin from Caenorhabditis elegans

Tess R. Malcolm1, Sanjeedha Mohamed Mubarak1, Eric Hanssen2, Hamish G. Brown2, Gawain McColl3, Megan J. Maher1,4, Guy N.L. Jameson1

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

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

Yusuke Ohnishi1,2, Hideki Tanaka1, Genji Kurisu1

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

Crystal structure of carbohydrate esterase SmAcE1 from Sinorhizobium meliloti

Changsuk Oh1, Truc Kim1, T. Doohun Kim2, Kyeong Kyu Kim1

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

Half way to hypusine. Structural characterization of human deoxyhypusine synthase.

Elżbieta Wątor, Piotr Wilk, Przemysław Grudnik

Małopolska Centre of Biotechnology, Jagiellonian University, Krakow, Poland

On substrate binding cavity of hyoscyamine 6β-hydroxylase from devil’s trumpet

Anna Kluza1, Beata Mrugala1, Katarzyna Kurpiewska1,2, Przemyslaw J Porebski1,3, Ewa Niedzialkowska1,3, Wladek Minor3, Manfred S Weiss4, Maksymilian Chruszcz5, Tomasz Borowski1

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

Control of hydroxylation regioselectivity by hyoscyamine 6β-hydroxylase as revealed by crystallographic and QM/MM studies

Zuzanna Wojdyla, Anna Kluza, Tomasz Borowski

Jerzy Haber Institute of Catalysis and Surface Chemistry Polish Academy of Sciences, Krakow, Poland

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

Masakazu Sugishima1, Junichi Taira2, Mikuru Iijima3, Hideaki Sato1, Kei Wada4, Masato Noguchi1, Keiichi Fukuyama5, Mitsunori Takano3, Hiroshi Sakamoto2, Ken Yamamoto1

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

Conservation of a glutamate residue in ATP-citrate lyase and succinyl-CoA synthetase

Marie Elizabeth Fraser, Ji Huang

University of Calgary, Calgary, Canada

Monitoring the crystallization of two enzymes in real time by dynamic light-scattering

Kévin Rollet1,2, Raphaël de Wijn1, Sylvain Engilberge3, Alastair G. McEwen4, Oliver Hennig2, Heike Betet2, Mario Mörl2, François Riobé5, Olivier Maury5, Philippe Bénas1, Bernard Lorber1, Claude Sauter1

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

Investigating The Structural Dynamics of the Water and Proton Channels Using snap-shots of Photosystem II

Mohamed Ibrahim

HU-Berlin, Berlin, Germany

5:10pm - 6:10pmPoster - 43 Nucleic acid: Nucleic acids and binding proteins structure and function
Session Chair: Charles Bond
Session Chair: Stephen Neidle



Poster session abstracts

Radomír Kužel

Biophysical characterization of the interaction between Forkhead Box O4 (FOXO4) and p53 transcription factors

Raju Mandal1, Klara Kohoutova1,2, Olivia Petrvalska1,2, Matej Horvath1, Václav Veverka3,4, Veronika Obsilova2, Tomas Obsil1,2

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

Structural basis for the specific binding between metal ion and chemically modified mismatched base pairs

Kei Hirabayashi1, Saki Adachi1, Akira Ono2, Jiro Kondo3, Hidetaka Torigoe1

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

Structural and Functional Studies of TBEV Non-Structural Protein 5

Petra Havlíčková1, Joel A. Crossley1, Zdeno Gardian1,2, Ivana Kutá Smatanová1, Zdeněk Franta1

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

Lipopolysaccharide Recognition by human Surfactant Protein D.

William Anthony Neale1, Jens Madsen2, Howard Clark2, Annette Shrive1, Trevor Greenhough1

1Keele University, Staffordshire, United Kingdom; 2EGA Institute for Women's Health, University College London, United Kingdom

5:10pm - 6:10pmPoster - 44 Art: Crystallography in art and archaeology
Session Chair: Petr Bezdicka
Session Chair: David Hradil



Poster session abstracts

Radomír Kužel

Characterization of metal carboxylates relevant for degradation of oil paintings by complementary XRPD and ssNMR

Ruslan Barannikov1,2, Silvie Švarcová1, Eva Kočí1, Petr Bezdička1, Libor Kobera3, Jan Rohlíček4, Jiří Plocek1

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

Meaning of Wenzel Jamnitzer’s treatise Perspectiva corporum regularium (Nürnberg, 1568) and its relationship to history of modern science

Jan Fábry

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

5:10pm - 6:10pmPoster - 45 Minerals: Complex structures of minerals and inorganic materials
Session Chair: Marie Colmont
Session Chair: Sergey V. Krivovichev
Session Chair: Milan Rieder



Poster session abstracts

Radomír Kužel

The crystal structure of the new mineral devilliersite, Ca4Ca2Fe3+10O4[(Fe3+10Si2)O36]

Biljana Krüger1, Hannes Krüger1, Irina O. Galuskina2, Evgeny Galuskin2, Yevgeny Vapnik3

1University of Innsbruck, Innsbruck, Austria; 2University of Silesia, Sosnowiec, Poland; 3Ben-Gurion University of the Negev, Beer-Sheva, Israel

Formulation of clay refractory bricks: influence of the nature of chamotte and the alumina content in the clay

Moustapha SAWADOGO

Université Joseph KI ZERBO, Ouagadougou, Burkina Faso

Structural analysis of ilmenite concentrates treated by acid-assisted high energy ball milling

Tania Isabel Garcia-Manzano, José Antonio Henao-Martínez, Diana Marcela Cañas-Martínez, Julio Andres Pedraza-Avella

Universidad Industrial de Santander, Bucaramanga, Colombia

Investigation of structural phase transitions and superionic property of a Vanthoffite mineral, Na6Co(SO4)4

Ajana Dutta, Diptikanta Swain, T. N. Guru Row

Indian Institute of Science, Bangalore, India, Bangalore, India

Raman, crystallographic and chemical characterization of roméite-group minerals.

Gerson Anderson de Carvalho Lopes1, Daniel Atencio2, Marcelo Barbosa de Andrade1

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

Cd4Te5O14, consisting of [Te5O14]-chains, a novel structure element for oxidotellurates(IV)

Felix Eder, Matthias Weil

TU Vienna, Vienna, Austria

Water induced variety of arsenic(III) oxide intercalates with alkali chlorides

Piotr A. Gunka

Warsaw University of Technology, Warszawa, Poland

Study of the NdO1.5-TiO2-ZrO2 ternary system of potential matrices for the immobilization of actinide wastes

Amina Sergeevna Ulanova, M S Nikolsky

IGEM, Moscow, Russian Federation

Ni2MnGa shape memory alloy studied by x-ray diffraction measured in-situ in tension

Petr Cejpek1, Kristián Mathis1, Daria Drozdenko1, Oleg Heczko2, Ladislav Straka2, Ross Colman1

1Charles University, Praha, Czech Republic; 2Institute of Physics of Czech Academy of Sciences, Praha, Czech Republic

57Fe Mössbauer spectroscopy study of the Fe-bearing, Ge,Ga-rich synthetic tourmalines

Oxana Anosova1, Kirill V. Frolov1, Tatiana V. Setkova2, Vladimir S. Balitsky2, Elena Yu. Borovikova3

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

Co-crystal structure of a dinuclear (Zn-Y) and a trinuclear (Zn-Y-Zn) complexes derived from a Schiff base ligand

Ibrahima Elhadji Thiam1, Mohamed Lamine Gaye1, Javier Alcides Ellena2, Mamour Sarr1, Mayoro Diop1, Natalia Alvarez3, Aliou Hamady Barry4

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

Copper(II) and zinc(II) complexes based on azo Schiff base ligand: Synthesis, crystal structure and photoisomerization study

Siham SLASSI1, Abdelkrim EL-Ghayoury2, Mohammed Aarjane1, Amina Amine1

1Moulay Ismail University faculty of Science Meknes, Meknes, Morocco; 2Université d’Angers, France

Geopolymers based on some clay from Burkina Faso : preparation and characterization

Soungalo OUATTARA1, Brahima SORGHO1, Lamine ZERBO1, Youssouf SAWADOGO1, Moustapha SAWADOGO1, Mohamed SEYNOU1, Philippe BLANCHART2

1University Joseph Ki-Zerbo, Ouagadougou, Burkina Faso; 2Institut of Research in Ceramique (IRCER)

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.

Galina Kuz'micheva1, Irina Kaurova1, Liudmila Ivleva2

1MIREA - Russian Technological University, 78 Vernadsky ave., Moscow 119454, Russia; 2Prokhorov General Physics Institute, Russian Academy of Sciences, 38 Vavilova str., Moscow 119991, Russia

Understanding the structure-property relationships of lead-free piezoelectric systems

Alicia Maria Manjon Sanz1,2, Charles McLouth Culbertson2, Caitlin Berger2, Michelle Dolgos2,3

1Oak Ridge National Laboratory; 2Oregon State University; 3University of Calgary

New lead- and tellurium-free thermoelectric materials: AgSnm(SbxBi1-x)Sem+2

Daniela Delgado1, Paulina Valencia-Gálvez1, María Luisa López2, Inmaculada Álvarez-Serrano2, Silvana Moris3, Antonio Galdámez1

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

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

Teodoro Gauzzi1, Leonardo Martins da Graça2, Marco Antonio Leandro da Silva2, Erico Tadeu Fraga Freitas1, Breno Barbosa Moreira1, Karla Balzuweit3,1

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

Effects upon Substitution in Alkali Metal Thallides: How far can X-Ray Structure Determination of Strongly Absorbing Compounds go?

Stefanie Gärtner

University of Regensburg, Institute of Inorganic Chemistry, Regensburg, Germany

Investigation of The Relationship between Groups and Subgroups in C3S’s Structure Transition

dounia Tlamsamani, mbark ait mouha, khalid yamni

Materials, Molecular Engineering Environment Laboratory, Moulay Ismail University, Zitoune 11201, Morocco

Synthesis and topotactic manipulation of layered oxysulfide CaSrMnO2Cu4-δS3

Viktoria Falkowski, Simon J. Clarke

University of Oxford, Inorganic Chemistry Laboratory, South Parks Rd, Oxford, OX1 3QR, UK

Ag, Cu, Hg, Pt, and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study

František Laufek, Anna Vymazalová

Czech Geological Survey, Prague, Czech Republic

Charge density in fluorapatite, Ca5(PO4)3F, from X-ray diffraction measurements on mineral and synthetic crystals

Agnieszka Huć1, Marcin Stachowicz1, D. E. Harlov2, Jan Parafiunk1, Krzysztof Woźniak3

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

Crystal Chemistry, Phase Diagrams, and Thermoelectric Properties of the Ca-M-Co-O (M=Sr, La, Sm, Eu, Gd, and Ho) Systems

Winnie Wong-Ng1, William Laws1, Saul H Lapidus2, Qing Huang1, James A Kaduk3,4

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

Crystal chemistry of halide containing silver borates.

Sergey Volkov1, Dmitri Charkin2, Manelis Lev2, Rimma Bubnova1

1Grebenshchikov Institute of Silicate Chemistry, Saint-Petesrsburg, Russian Federation; 2Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation

Imidazole Based Ambiphilic Ligands for Anion Sensing, Metalation and Photophysical Properties


Indian Institute of Technology Kanpur, KANPUR, India

Phase structure of metallothermally reduced deep-sea concretion

Jaromír Kopeček1, František Laufek2, Alena Michalcová3, Lucie Šulcová3, Alisa Tsepeleva3, Eliška Chmelíková3, David Nováček3, Nguyen Hong Vu3, Petr Dvořák3, Pavel Novák3

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

Structural Landscape of Lanthanide coordinated Polyoxometalates

Shailabh Tewari, Arunachalam Ramanan

Indian Institute of Technology Delhi, Ghaziabad, India

5:10pm - 6:10pmPoster - 46 SAXS: SAXS, SANS
Session Chair: Semra IDE
Session Chair: Jan Ilavsky



Poster session abstracts

Radomír Kužel

Structural characterization of liposomes using integrated methods of HPLC/AF4, UV-Vis absoprtion, Refractive Index, MALLS, DLS, and SAXS

TingWei Hsu1, Kuei-Fen Liao1, Yi-Qi Yeh1, Orion Shih1, U-Ser Jeng1,2

1National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan;; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013,

Solution Structures of Intrinsically Disordered Dipeptide-Repeats Studied by SAXS and Molecular Structure Simulation

Tien-Chang Lin1, U-Ser Jeng1,2, Yun-Ru Chen3, Bing-Jun Lian1, Kai-Tai Lin1, Yu-Jen Chang3, Orion Shih2, Yi-Qi Yeh2, Kuei-Fen Liao2

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

Nanostructural changes in commodity polyethylene during environmental exposure

Christoper Garvey1,2,3, Ron Demjaha2, Michael Weir4, Peter Halley5, Bronwyn Laycock5, Yu-Chieh Hsu5, Marianne Impéror-Clerc1, Stéphan Rouzière1

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

Investigations of the precipitation microstructure in the alloys, hard metal composites, and powders using SANS

Vasyl Ryukhtin1, Pavel Strunz1, Ahmet Bahadir Yildiz2, Pavel Zháňal3,4, Kazuki Ohishi5, Yukihiko Kawamura5, Premysl Beran6, Snejana Bakardjieva7

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

R&D Studies on metal oxide-based nanoparticles: Structure dependent physical and chemical properties

Gözde Bayazit Sekitmen1, Rukiye Babaca Tosun1, Süleyman Ali Tuncel2, Semra İde3

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

Revealing the Metal-Ligand Coordination effects on the Structure modifications for Balanced Tensile Modulus and Self-Healing of Polyurethane Films

Yu Sheng Lin1, Chun-Hsiu Lin1, Wei-Ru Wu2, Chun-Jen Su2, Ho-Hsiu Chou1, An-Chung Su2, U-Ser Jeng1,2

1National Tsing Hua University, Hsinchu , Taiwan; 2National Synchrotron Radiation Research Center, Hsinchu,Taiwan

Development of reference standard for small angle scattering measurement q calibration

R. Joseph Kline

NIST, Gaithersburg, United States of America

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

Christian Appel1, Katharina Jeschonek2, Kai Brunnengräber2, Bastian Etzold2, Marianne Liebi3,4, Manuel Guizar-Sicairos1

1Paul Scherrer Institut, Villigen, Switzerland; 2Technische Universität Darmstadt, Darmstadt, Germany; 3EMPA, St. Gallen, Switzerland; 4Chalmers University of Technology, Gothenburg, Sweden

Structural analysis of antibody complexes by inverse contrast-matching small-angle neutron scattering combined with size exclusion chromatography (SEC-iCM-SANS)

Nobuhiro Sato1, Rina Yogo2,3,4, Saeko Yanaka2,3,4, Anne Martel5, Lionel Porcar5, Ken Morishima1, Rintaro Inoue1, Taiki Tominaga6, Takao Arimori7, Junichi Takagi7, Masaaki Sugiyama1, Koichi Kato2,3,4

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

Small-angle X-ray scattering beamlines at the photon factory

Nobutaka Shimizu, Hideaki Takagi, Yasuko Nagatani, Kento Yonezawa, Takeharu Mori, Keiko Yatabe, Masatsuyo Takahashi, Keishi Oyama, Noriyuki Igarashi

Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki, Japan

A pipeline for time-resolved small-angle X-ray scattering data analysis on amyloid fibrils formation in solution

Taja Cheremnykh1, Mohsin Shafiq2, Stefano Da Vela1, Markus Glatzel2, Dmitri Svergun1

1EMBL Hamburg, Hamburg, Germany; 2UKE, Hamburg, Germany

5:10pm - 6:10pmPoster - 47 Synchrotron and XFEL: Synchrotron and XFEL facilities
Session Chair: Sofia Diaz-Moreno
Session Chair: Makina Yabashi



Poster session abstracts

Radomír Kužel

Beam heating from a fourth-generation synchrotron source

Eleanor Lawrence Bright, Carlotta Giacobbe, Jonathan Wright

European Synchrotron Radiation Facility, Grenoble, France

Azimuthal integration and crystallographic algorithms on field-programmable gate arrays

Zdeněk Matěj1, Kenneth Skovhede1,2, Carl Johnsen2, Artur Barczyk1, Clemens Weninger1, Andrii Salnikov1, Brian Vinter2

1MAX IV Laboratory, Lund University, Sweden; 2Niels Bohr Institute, University of Copenhagen, Denmark

High-resolution synchrotron powder diffraction with the use of scanning 2D detector

Roman Svetogorov, Pavel Dorovatovskii, Vladimir Lazarenko

NRC Kurchatov Institute, Moscow, Russian Federation

The APS upgrade: New Opportunities for Materials and Applied Science

Uta Ruett

Argonne National Laboratory, Lemont, United States of America

Conceptual design of a scattering/diffraction beamline for the Russian synchrotron Ultimate Source for Synchrotron Radiation

Melanie Nentwich1, Dmitri Novikov1, Oliver Seeck1, Timur V. Kulevoy2, M. M. Borisov2, Ilya A. Subbotin2, Roman A. Senin2

1DESY Photon Science, Hamburg, Germany; 2NRC “Kurchatov Institute” – Institute for Theoretical and Experimental Physics, Moscow, Russia

The BioMAX beamline for macromolecular crystallography at MAX IV

Ana Gonzalez, Oskar Aurelius, Monika Bjelčić, Mikel Eguiraun, Ishkhan Gorgisyan, Elmir Jagudin, Sandesh Kanchugal, Tobias Krojer, Mirko Milas, Jie Nan, Thomas Ursby

MAX IV Laboratory, Lund, Sweden

The Chemical Crystallography Beamline P24 - Status and Future Developments

Christian W. Lehmann1, Christian Schäfer1, Carsten Paulmann2

1MPI für Kohlenforschung, Mülheim an der Ruhr, Germany; 2Universität Hamburg, Hamburg, Germany

Possibilities at the Polar beamline at APS

Joerg Strempfer, Steven Kearney, Altaf Khan, Daniela Capatina, Deming Shu, Ruben Reininger, Luca Rebuffi, Yongseong Choi, Gilberto Fabbris, Daniel Haskel

Argonne National Laboratory, Lemont, United States of America

6:10pm - 7:00pmKN-31: The contribution of crystallography to new vaccine formulations
Location: Terrace 2A
Session Chair: Graciela Carlota Díaz de Delgado

Marcia Fantini


Using crystallography tools to improve vaccine formulations

Márcia Carvalho de Abreu Fantini1, Cristiano Luis Pinto Oliveira1, José Luiz de Souza Lopes1, Tereza da Silva Martins2, Milena Apetito Akamatsu3, Aryene Góes Trezena4, Milene Tino de Franco4, Viviane Fongaro Botosso5, Osvaldo Augusto Brazil Esteves Sant´Anna6, Nikolay Kardjilov7, Martin Kjaerulf Rasmussen8, Heloísa Nunes Bordallo8

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 - 7:00pmKN-32: Crystallography and cultural heritage - On beauty, science and passion
Location: Terrace 2B
Session Chair: Jose Miguel Delgado

Gilberto Artioli


Crystallography and cultural heritage - On beauty, science and passion

Gilberto Artioli

Università di Padova, Padova, Italy

6:10pm - 7:00pmKN-33: Overview of Global Neutron Sources, Instruments and Initiatives
Location: Club A
Session Chair: Jiri Kulda

Ken Andersen


Overview of Global Neutron Sources, Instruments and Initiatives

Ken Andersen

Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States of America

8:00pm - 11:55pmDinner: Conference dinner
Location: National House

extra fee

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