Electron crystallography of molecular crystal

Lukáš Palatinus

Institute of Physics of the CAS, Prague, Czech Republic

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Order and disorder in metal-ion battery materials

Artem Abakumov

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

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Crystalline Sponge Method: Recent Updates and Applications

Makoto Fujita

The University of Tokyo, School of Engineering, Tokyo, Japan

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Introduction to session

Santosh Panjikar, Melanie Vollmar

Online Crystallography: Automated, Remote Controlled Protein-to-Structure Pipelines for Drug Design

Jose Antonio Marquez

European Molecular Biology Laboratory, Grenoble, France

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Automated data collection at the Swiss Light Source macromolecular crystallography beamlines

Katherine Evelyn McAuley, Chia-Ying Huang, Jakub Kaminski, Nathalie Anna Meier, Ezequiel Panepucci, May Elizabeth Sharpe, Kate Mary Louise Smith, Laura Franceline Sin Ae Vera, Justyna Aleksandra Wojdyla

Paul Scherrer Institut, Villigen, Switzerland

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Fully automated data collection and remote access in macromolecular crystallography beamlines at the Photon Factory, Japan

Yusuke Yamada^1,2, Akira Shinoda¹, Naohiro Matsugaki^1,2, Masahide Hikita^1,2, Masahiko Hiraki^2,3, Toshiya Senda^1,2

¹Structural Biology Research Center, Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki, Japan; ²School of High Energy Accelerator Science, The Graduate University for Advanced Studies, 1-1 Oho, Tsukuba, Ibaraki, Japan; ³Mechanical Engineering Center, Applied Research Laboratory, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki, Japan

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Millisecond Time-Resolved Crystallography using Film Mixing and Plunge Cooling

Matthew Jordan McLeod¹, Jonathan Clinger¹, David Moreau¹, Todd Holyoak², Robert Thorne¹

¹Cornell University, Ithaca NY, United States of America; ²University of Waterloo, Waterloo ON, Canada

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Automated ML-based sample centering for macromolecular X-ray crystallography with MXAimbot

Isak Lindhé, Zdenek Matej, Gustavo Lima, Jie Nan, Mikel Egurian, Ana Gonzales, Elmir Jagudin, Oskar Aurelius, Jonathan Schurmann, Jörn Janneck

MAX IV Laboratory, Lund, Sweden

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xia2.multiplex: a multi-crystal data analysis pipeline

Richard James Gildea, James Beilsten-Edmands, Danny Axford, Sam Horrell, Robin Leslie Owen, Graeme Winter

Diamond Light Source Ltd, Oxfordshire, United Kingdom

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Introduction to session

Yuichi Shimakawa, Alexandra Gibbs

Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting

Patrick Woodward, Noah Holzapfel, Tianyu Liu, Joseph Race, Alexander Milder

Ohio State University, Columbus, United States of America

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Complex A-site magnetism in quadruple perovskite materials

Midori Amano Patino¹, Fabio Denis Romero^1,2, Masato Goto¹, Takashi Saito³, Fabio Orlandi⁴, Pascal Manuel⁴, Attila Szabo^4,5, Paul Attfield⁶, Yuichi Shimakawa¹

¹ICR, Kyoto University, JP; ²Hakubi Center for Advanced Research, Kyoto University, JP; ³Institute of Materials Structure Science, KEK, JP; ⁴ISIS Neutron and Muon Source, UK; ⁵Department of Physics, University of Oxford, UK; ⁶CSEC, The University of Edinburgh, UK

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Charge order-disorder crossover and Co-O bond anomalies in the Co₃O₂BO₃ ludwigite

Carlos William Galdino¹, Daniele Freitas², Lais Rabello², Chyntia Contreras Medrano², Maximiliano Zapata⁷, Carlos B. Pinheiro⁷, Gustavo de Medeiros Azevedo⁴, Rodolfo Tartaglia¹, Alberto Rodríguez-Velamazán⁵, G. Garbarino³, M. Núñez-Regueiro⁶, Eduardo Granado¹

¹quot;Gleb Wataghin" Institute of Physics, University of Campinas (UNICAMP), Campinas, São Paulo, 13083-859, Brazilb Wataghin” Institute of Physics, University of Campinas (UNICAMP); ²Instituto de Física, Universidade Federal Fluminense, Campus da Praia Vermelha, Niterói, RJ, 24210-346, Brazil; ³European Synchrotron Radiation Facility, 38043 Grenoble, France; ⁴Instituto de Física, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, 90040-060, Brazil; ⁵Institut Laue Langevin, 38042 Grenoble, France; ⁶Institut Néel / CNRS-UJF, 38042 Grenoble, France; ⁷Departamento de Física , Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil

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Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In₂Ru₂O₇

Aleksandra Krajewska^1,2, Tomohiro Takayama^2,3, Alexander Yaresko², Jürgen Nuss², Alexandra Gibbs^1,2,4, Sebastian Bette², Hidenori Takagi^2,3,5

¹ISIS Neutron and Muon Source, Didcot, United Kingdom; ²Max Planck Institute for Solid State Research, Stuttgart, Germany; ³Institute for Functional Matter and Quantum Technologies, University of Stuttgart, Stuttgart, Germany; ⁴School of Chemistry, University of St Andrews, St Andrews, United Kingdom; ⁵Department of Physics, University of Tokyo, Tokyo, Japan

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Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi₃FeMo₂O₁₂

Matilde Saura-Muzquiz¹, Frederik Marlton¹, Bryce Mullens¹, Jiatu Liu¹, Thomas Vogt², Helen Maynard-Casely³, Maxim Avdeev³, Brendan Kennedy¹

¹School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia; ²Department of Chemistry & Biochemistry, University of South Carolina, 1212 Greene Street, Columbia, SC 29208; ³Australian Centre for Neutron Scattering, ANSTO, New Illawarra Road, Lucas Heights NSW 2234, Australia

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Correlated disorder-to-order crossover in the local structure of K_xFe_2-ySe_2-zS_z superconductor

Emil Bozin¹, Robert Koch¹, Panagiotis Mangelis², Hechang Lei¹, Reinhard Neder³, Marshall McDonnell⁴, Mikhail Feygenson⁴, Cedomir Petrovic¹, Alexandros Lappas²

¹Brookhaven National Laboratory, Upton, NY, United States of America; ²IESL FORTH, Heraklion, Greece; ³University of Erlangen-Nuremberg, Erlangen, Germany.; ⁴Oak Ridge National Laboratory, Oak Ridge, TN, United States

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Introduction to session

Ute Kolb, Petr Brázda

Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films

Brent Nannenga

Arizona State University, Tempe, United States of America

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Strategies for structure solution of small-molecule organics by 3D ED using a small beam

Enrico Mugnaioli¹, Iryna Andrusenko¹, Mauro Gemmi¹, Partha P. Das², Athanassios Galanis², Stavros Nicolopoulos²

¹Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, Pisa 56127, Italy; ²NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, Brussels1050, Belgium

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The crystal structure determination of an organic dye with triclinic symmetry by electron diffraction

Sergi Plana Ruiz^1,2, Yasar Krysiak³, Joaquim Portillo Serra⁴, Edith Alig⁵, Sònia Estradé¹, Francesca Peiró¹, Ute Kolb^2,6

¹LENS, MIND/IN2UB, University of Barcelona, Barcelona, Catalonia; ²Institut für Angewandte Geowissenschaften, Technische Universität Darmstadt, Darmstadt, Germany; ³Fyzikální Ústav, Akademie vĕd České Republiky, Prague, Czech Republic; ⁴NanoMegas SPRL, Brussels, Belgium; ⁵Institut für Anorganische Chemie und Analytische Chemie, Goethe-Universität Frankfurt, Frankfurt, Germany; ⁶Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität Mainz, Mainz, Germany

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Refinement with multipolar scattering factors

Barbara Gruza, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

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

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Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter

Taimin Yang, Hongyi Xu, Xiaodong Zou

Stockholm University, Stockholm, Sweden

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3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles

Gustavo Santiso-Quinones, Eric Hovestreydt, Arianna E. Lanza, Gunther Steinfeld

ELDICO Scientific AG, 5234 Villigen, Switzerland

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Introduction to session

Christopher Sumby, Michael John Zaworotko

Flexible Metal-Organic Frameworks for Hydrogen Isotope Separation

Hoi Ri Moon

Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, Korea, Republic of (South Korea)

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Novel composite platform: Biomolecules-incorporation for biocatalysis, separation and biopharmaceutical formulations

Yao Chen

Nankai University, Tianjin, China, People's Republic of

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Dynamic frameworks: the role of non-covalent interactions

Susan Ann Bourne

University of Cape Town, Cape Town, South Africa

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Synthesis and structural properties of isostructural Zn(II) M₁₂L₈ poly-[n]-catenane using the 2,4,6-tris(4-pyridyl)benzene (TPB) ligand

Javier Marti-Rujas, Stefano Torresi, Antonino Famulari

Politecnico di Milano, Milan, Italy

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Cocrystallization, high pressure/low temperature behaviour and vapochromism in a family of aurophilic copper-gold supramolecular networks.

Emanuele Priola¹, Nadia Curetti², Domenica Marabello¹, Jacopo Andreo³, Alessia Giordana¹, Lorenza Operti¹, Piera Benna², Eliano Diana¹

¹Department of Chemistry, Università di Torino, Via Pietro Giuria 7, 10125 Torino, Italy; ²Department of Earth sciences, University of Torino, Via Valperga Caluso 35, 10125, Turin, Italy; ³3Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, Viale G. P. Usberti 17A, 43100 Parma, Italy

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Structural modifications occurring during the water sorption processes on a potential material for autonomous indoor humidity control

Patrice Kenfack Tsobnang¹, Thiery Yannick Sakam Nchedoung¹, Dominik Fröhlich², Emrah Hastürk³, Florence Porcher⁴, Christoph Janiak³

¹University of Dschang, Department of Chemistry, PO Box 67, Dschang, Cameroon; ²Fraunhofer-Institut for Solar Energy Systems ISE, Division Thermal Systems and Buildings, Heidenhofstraße 2, 79110 Freiburg, Germany; ³Institut für Anorganische Chemie und Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany; ⁴Laboratoire Léon Brillouin (LLB), UMR 12 CEA/CNRS, Bât. 563 CEA Saclay, 91191 Gif-sur-Yvette cedex, France

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Introduction to session

Michael Engel, Cesar Baban Pay Gómez

Atomic structures of Tsai-type icosahedral quasicrystals and approximants

Tsunetomo Yamada

Tokyo University of Science, Tokyo, Japan

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How to determine thermodynamically stable soft matter quasicrystals efficiently?

Priya Subramanian¹, Daniel Ratliff², Alastair Rucklidge³, Andrew Archer⁴

¹Mathematical Institute, University of Oxford, Oxford OX2 6GG, United Kingdom; ²Department of Mathematics, Physics and Electrical Engineering, Northumbria University, Newcastle upon Tyne NE1 8ST, United Kingdom; ³School of Mathematics, University of Leeds, Leeds LS2 9JT, United Kingdom; ⁴Department of Mathematical Sciences and Interdisciplinary Centre for Mathematical Modelling, Loughborough University, Loughborough LE11 3TU, United Kingdom

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The d-AlCuRh stability – the proof of the random-tiling hypothesis by the distribution moments analysis

Ireneusz Jozef Buganski, Radoslaw Strzalka, Janusz Wolny

AGH University of Science and Technology, Krakow, Poland

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Beyond Golay-Rudin-Shapiro

Shelomo Izhaq Ben-Abraham

Ben-Gurion University of the Negev, Beer Sheba, Israel

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Molecular dynamics simulation of complex alloy structures

JungWen Yeh¹, Kouji Tomita², Yuuta Imanari², Masaya Uchida^1,3

¹Department of Information Systems, Graduate School of Engineering, Saitama Institute of Technology; ²Department of Information Systems, Faculty of Engineering, Saitama Institute of Technology; ³Advanced Science Research Laboratory, Saitama Institute of Technology

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Atomic resolution holography for characterizing the local structure in quasicrystals

Jens R. Stellhorn¹, Shinya Hosokawa², Koji Kimura³, Kouichi Hayashi³, Natalie Boudet⁴, Nils Blanc⁴, Gilbert Chahine⁴, Marc de Boissieu⁵

¹Dept. of Applied Chemistry, Hiroshima University, Higashi-Hiroshima 739-8527, Japan; ²Dept. of Physics, Kumamoto University, Kumamoto 860-8555, Japan; ³Dept. of Physical Science and Engineering, Nagoya Institute of Technology, Aichi 466-8555, Japan; ⁴Univ. Grenoble Alpes, CNRS, Institut Néel, Grenoble 38042, France; ⁵Univ. Grenoble Alpes, CNRS, SIMaP, Grenoble F-38000, France

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Introduction to session

Juan Manuel Perez-Mato

Jana2020 - Magnetic option

Václav Petříček, Margarida Henriques, Michal Dušek

Institute of Physics, ASCR, Praha, Czech Republic

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Developments in FullProf for magnetic structures determination in superspace

Juan Rodriguez-Carvajal

Institut Laue-Langevin, Grenoble, France

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MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

Pablo J. Bereciartua¹, Juan Rodríguez-Carvajal², Sonia Francoual¹

¹Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany; ²Institut Laue–Langevin (ILL), Grenoble, France

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Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization

Iurii Andreevich Kibalin, Arsen Gukasov

LLB, CEA Saclay, Gif-sur-Yvette , France

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Magnetic x-ray standing waves

Michał Kamiński, Heiko Schulz-Ritter, Martin Tolkiehn

Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany

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Global optimization of magnetic structure analysis by semidefinite relaxation method

Ryoko Oishi-Tomiyasu¹, Keisuke Tomiyasu², Masato Hagihala³

¹Kyushu University, 744 Moto’oka, Nishi-Ward, Fukuoka, Japan; ²NISSAN ARC Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa, Japan; ³High Energy Accelerator Research Organization, 203-1 Shirakata, Tokai, Naka, Ibaraki, Japan

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Introduction to session

Manuel Guizar Sicairos, Julio Cesar da Silva

Ptychography: how it has developed, and where it might lead

Chris Jacobsen

Argonne Lab/Northwestern University, Argonne, United States of America

Collaborative software solutions and data standards for ptychographic Imaging

Juliane Reinhardt¹, Dylan McReynolds¹, Harinarayan Krishnan^1,2, David Shapiro¹, Bjoern Enders³, Pete Jemian⁴, Daniel Ching⁴, Junjing Deng⁴, Tekin Bicer⁴, Nicholas Schwarz⁴, Andi Barbour⁵, Wen Hu⁵, Daniel Allan⁵, Dmitri Gavrilov⁵, Alexander Hexemer¹

¹Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; ²Center for Advanced Mathematics for Energy Research Applications (CAMERA), Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; ³National Energy Research Scientific Computing Center (NERSC) Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; ⁴Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, United States; ⁵National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, United States

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Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography

S. Shirani¹, A. Cuesta¹, A. G. De La Torre¹, J.C. Da Silva², D. Karpov³, A. Diaz⁴, M. Holler⁴, P. Trtik⁴, M. A.G. Aranda¹

¹Universidad de Malaga, Malaga, Spain; ²Universite Grenoble Alpes, Grenoble, France; ³ESRF synchrotron, Grenoble, France; ⁴Paul Scherrer Institut, Villigen, Switzerland

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Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography

Carles Bosch¹, Ana Diaz², Alexandra Pacureanu³, Mirko Holler², Elisabeth Müller⁴, Andreas Schaefer¹

¹The Francis Crick Institute, London, United Kingdom; ²cSAXS beamline, Paul Scherrer Institut, Villigen, Switzerland; ³ID16A beamline, ESRF, Grenoble, France; ⁴Electron Microscopy Facility, Paul Scherrer Institut, Villigen, Switzerland

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Spectral X-ray ptychography for the investigation of technical catalysts

Anico Kulow¹, Samy Ould-Chick², Redhouane Boudjehem¹, Jean Louis Hazemann¹, Tuiana Shoinkhorova², Alla Dikhtiarenko², Mohammed A. Alabdullah², Jorge Gascon², Rachid Sougrat³, Julio César da Silva¹

¹Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France; ²King Abdullah University of Science and Technology, KAUST Catalysis Center, Advanced Functional Materials, Thuwal 23955, Saudi Arabia; ³King Abdullah University of Science and Technology, Core Labs, Thuwal 23955, Saudi Arabia

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Coupled ptychography and tomography reconstruction of experimental data

Maik Kahnt^1,2, Johannes Becher³, Dennis Brückner^1,2, Yakub Fam³, Thomas L. Sheppard^3,4, Tobias Weissenberger⁵, Felix Wittwer^1,2, Jan-Dierk Grunwaldt^3,4, Wilhelm Schwieger⁵, Christian G. Schroer^1,2

¹Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; ²Department Physik, Universität Hamburg, Hamburg, Germany; ³Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Karlsruhe,, Germany; ⁴Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany; ⁵Institute of Chemical Reaction Engineering, Friedrich-Alexander-University Erlangen-Nürnberg, Erlangen, Germany

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Introduction to session

Olivier C. Gagné, Anton Oliynyk

Unsupervised Knowledge Discovery in ‘Big’ Materials Data

Wenhao Sun

University of Michigan, Ann Arbor, United States of America

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Predicting ground state and metastable crystal structures using elemental and phonon mode

Aria Mansouri Tehrani, Bastien F. Grosso, Ramon Frey, Nicola A. Spaldin

ETH Zurich, Zurich, Switzerland

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Beyond the constraints of chemistry: Crystal structure discovery in particle simulations

Julia Dshemuchadse^1,2, Pablo F. Damasceno^1,3, Carolyn L. Phillips⁴, Sharon C. Glotzer¹, Michael Engel^1,5

¹University of Michigan, Ann Arbor, MI, USA; ²Cornell University, Ithaca, NY, USA; ³University of California, San Francisco, CA, USA; ⁴Argonne National Laboratory, Argonne, IL, USA; ⁵Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany

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Data-driven approaches on pair distribution function data: matrix factorization and clustering

Shuyan Zhang, Jie Gong, B. Reeja Jayan, Alan J. H. McGaughey

Carnegie Mellon University, Pittsburgh, United States of America

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First-principle diffraction simulations as a tool to solve the nanodiffraction problem

Hande Öztürk¹, I. Cevdet Noyan²

¹Ozyegin University, Istanbul, TURKEY; ²Columbia University, New York, USA

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Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database

Milan Milovanović¹, Jelena Živković¹, Dragan Ninković¹, Jelena Blagojević Filipović¹, Dubravka Vojislavljević–Vasilev¹, Ivana Veljković², Ivana Stanković², Dušan Malenov³, Vesna Medaković³, Dušan Veljković³, Snežana Zarić³

¹Innovation center of the Faculty of Chemistry, Belgrade, Serbia; ²Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Belgrade, Serbia; ³Faculty of Chemistry, Belgrade University, Belgrade, Serbia

Using next generation ab initio models with AMPLE

Adam James Simpkin

University of Liverpool, Liverpool, United Kingdom

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What literature papers are related to my diffraction dataset? Pydatarecognition - a web project of the IUCr Journals and Columbia University

Martin Karlsen¹, Berrak Ozer¹, Peter Raymond Strickland², Simon Westrip², Nicola Ashcroft², Brian McMahon², David Holden², Song Sang Koh², Simon J. L. Billinge¹

¹Columbia University, New York, USA; ²International Union of Crystallography, Chester, United Kingdom

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SIMBAD: Sequence independent MR

Adam James Simpkin

University of Liverpool, Liverpool, United Kingdom

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Introduction to session

Sarah Bowman, Lu Zhang, Gianluca Santoni

Millisecond Functional Dynamics of RNA Polymerases Elucidated by Markov State Models

Xuhui Huang

The Hong Kong University of Science and Technology, Kowloon, Hong Kong S.A.R. (China)

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Co-crystallization of hepatitis C virus NS3/4A inhibitors and SARS-CoV-2 main protease using high density acoustic droplet ejection (ADE)

Babak Andi^1,3, Dale F. Kreitler¹, Desigan Kumaran^2,3, Alexei S. Soares¹, Jantana Keereetaweep², Jean Jakoncic¹, Wuxian Shi¹, Martin R. Fuchs¹, John Shanklin², Sean McSweeney^1,2,3

¹Center for BioMolecular Structure, NSLS-II, Brookhaven National Laboratory, Upton, NY 11973-5000, United States; ²Biology Department, Brookhaven National Laboratory, Upton, NY 11973-5000, United States; ³National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States

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Structural basis of mRNA cap modification by SARS-CoV-2: Role of metal ions and implications for COVID-19 severity by emerging variants

Thiruselvam Viswanathan¹, Anurag Misra¹, Shailee Arya¹, Siu-Hong Chan², Shan Qi¹, Nan Dai², Luis Martinez-Sobrido³, Yogesh Gupta¹

¹University of Texas Health at San Antonio, San Antonio, USA; ²New England Biolabs, Ipswich, USA; ³Texas Biomedical Research Institute, San Antonio, USA

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Crystallographic fragment screening of SARS-CoV-2 drug discovery targets

Daren Fearon^1,2, Alice Douangamath^1,2, Ailsa Powell^1,2, Alex Dias^1,2, Anthony Aimon^1,2, Jose Brandao-Neto^1,2, Louise Dunnett^1,2, Rachael Skyner^1,2, Tyler Gorrie-Stone^1,2, Warren Thompson^1,2, Frank von Delft^1,2,3,4

¹Diamond Light Source Ltd, Didcot, United Kingdom; ²Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, UK; ³Centre for Medicines Discovery, University of Oxford, Old Road Campus, Roosevelt Drive, Headington, OX3 7DQ, UK; ⁴Department of Biochemistry, University of Johannesburg, Auckland Park, 2006, South Africa

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A structure-guided, taxonomic-based approach to the design of broad-spectrum coronavirus protease inhibitors

Andrew D Mesecar, Sarah E St. John, Emma K Lendy, Brandon J Anson, Mackenzie E Chapman, Arun K Ghosh

Purdue University, W Lafayette, United States of America

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Structure of SARS-CoV-2 papain-like protease PLpro reveals a framework for antiviral inhibitor design

Vasundara Srinivasan¹, Nadine Werner¹, Sven Falke¹, Hevilla Brognaro¹, Sebastian Guenther², Patrick Reinke², Atia-tul- Wahab³, Iqbal Choudhary³, Alke Meents², Christian Betzel^1,4

¹Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.; ²Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.; ³Dr. Panjwani Center for Molecular Medicine and Drug Research International Center for Chemical and Biological Sciences (ICCBS), University of Karachi, Karachi-75270, Pakistan.; ⁴Hamburg Centre for Ultrafast Imaging (CUI), Universität Hamburg, Luruper Chaussee 149, 22761, Hamburg, Germany.

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Introduction to session

Frank Gabel, Masaaki Sugiyama

Motion of a Membrane Enzyme as Seen by SANS

Waqas Javed^1,2,3, Christine Ebel¹, Cedric Orelle², Jean-Michel Jault², Anne Martel³

¹IBS; Univ. Grenoble Alpes, CNRS, CEA; Grenoble, 38000; France; ²Molecular Microbiology & Structural Biochemistry (MMSB) UMR 5086; CNRS/University of Lyon; Lyon, 69000; France; ³Institut Laue Langevin, Grenoble, France

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MD-SAXS: Hybrid method of molecular dynamics simulations and small-angle x-ray scattering experiments

Mitsunori Ikeguchi^1,2

¹Yokohama City University, Yokohama, Japan; ²RIKEN, Center for Computational Science, Yokohama, Japan

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Transient complexes of the Nsp7, Nsp8 and Nsp12 in SARS-CoV-2 replication transcription complex

Greg Hura

Lawrence Berkeley National Laboratory, Berkeley, United States of America

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The dynamics and interactions of Scs proteins from Proteus mirabilis

Andrew Whitten¹, Furlong Emily², Choudhury Hassanul², Kurth Fabian², Duff Anthony¹, Martin Jennifer²

¹Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia; ²Institute for Molecular Bioscience, University of Queensland, Australia

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Application of a lanthanide tag for evaluation of conformational states of a multidomain protein

Tomohide Saio¹, Hiroshi Nakagawa², Soya Hiramatsu³, Mizue Asada⁴, Honoka Kawamukai^1,3, Toshikazu Nakamura⁴, Koichiro Ishimori^3,5

¹Institute of Advanced Medical Sciences, Tokushima University, Tokushima, Japan; ²Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Japan; ³Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan; ⁴Instrument Center, Institute for Molecular Science, Okazaki, Japan; ⁵Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan

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An Objective Metric to Guide Background Correction and Interepretation of Small Angle X-ray Scattering Data

Yunyun Gao^1,2, Timothy R. Stachowski³, Edward H. Snell³, Thomas D. Grant³, Arwen R. Pearson¹

¹Institute of Nanostructure and Solid State Physics, Universität Hamburg, Hamburg, Germany; ²The Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany; ³Hauptman-Woodward Medical Research Institute, Buffalo, NY, USA

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Introduction to session

Nikoletta B. Bathori, Laszlo Fabian

Troublesome hydrates of alkaloids

Doris E. Braun

University of Innsbruck, Innsbruck, Austria

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Kinetic Retraction at the Onset of Concomitant Crystallization

Tonglei Li

Purdue University, West Lafayette, United States of America

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“Particle Informatics”: Evolving methods for understanding particle properties

Andrew Gerrard Patrick Maloney, Alexandru Aurelian Moldovan, Murray George Read

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

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A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility

Rajni Miglani Bhardwaj, Richard Hong, Nathan Abraham, Alessandra Mattei, Ahmad Sheikh

Solid-State Chemistry, Abbvie, North Chicago, United States of America

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The harvesting of small molecule structure and dynamic data for macromolecular and catalytic usage.

Alice Brink

University of the Free State, Bloemfontein, South Africa

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Absolute configuration directly determined from 3D electron diffraction data

Paul Benjamin Klar¹, Petr Brázda¹, Yasar Krysiak^1,2, Mariana Klementová¹, Lukas Palatinus¹

¹Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic; ²Institute of Inorganic Chemistry, Leibniz University Hannover, Hannover, Germany

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Introduction to session

Seiji Tsuzuki, Alessia Bacchi

Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning

Jindrich Fanfrlik

Institute of Organic Chemistry and Biochemistry of the CAS, Prague, Czech Republic

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Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour

Berta Gómez-Lor, Marcelo Echeverri

Instituto de Ciencia de Materiales de Madrid, Madrid, Spain

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Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

Rogeria Nunes Costa¹, Duane Choquesillo-Lazarte², Elna Pidcock³, Silvia Lucía Cuffini¹, Lourdes Infantes⁴

¹Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280 São José dos Campos, Brazil; ²Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra, CSIC, 18100 Armilla, Granada, Spain; ³Cambridge Crystallographic Data Centre, Cambridge, CB2 1EZ, United Kingdom; ⁴Instituto de Química y Fisica Rocasolano, CSIS, 28006 Madrid, Spain

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Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl₄ˉ units into supramolecular anionic polymers

Giuseppe Resnati¹, Andrea Daolio¹, Andrea Pizzi¹, Giancarlo Terraneo¹, Maurizio Ursini¹, Antonio Frontera²

¹Politecnico di Milano, Milano, Italy; ²Universitat de les Illes Balears, Palma de Mallorca (Baleares), Spain

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Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals

Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka

Faculty of Chemistry of Jagiellonian University in Kraków, Gronostajowa 2, 30-387 Kraków, Poland

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Thermally Actuating Multifunctional Molecular Crystals

Durga Prasad Karothu¹, Rodrigo Ferreira¹, Luca Catalano¹, Ghada Dushaq², Mahmoud Rasras², Panče Naumov¹

¹Department of chemistry, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates; ²Department of Electrical and Computer Engineering, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates

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Introduction to session

David Rafaja

Tailoring the TRIP effect of austenitic stainless steels with selective laser melting

Efthymios Polatidis¹, Christos Sofras¹, Capek Jan¹, Ariyan Arabi-Hashemi², Christian Leinenbach², Markus Strobl¹

¹Paul Scherrer Institute, Villigen PSI, Switzerland; ²Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland

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Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction

Pavel Zháňal, Jana Šmilauerová, Petr Harcuba, Lukáš Horák, Václav Holý

Charles University, Prague, Czech Republic

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Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles

Doriana Vinci, Vincent Jacquemain, Christophe Cheuleu, Vincent Michel, Olivier Castelnau, Veronique Favier, Nicolas Ranc

Laboratoire PIMM, Arts et Métiers Institute of Technology, CNRS, HESAM Université, Paris, France

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Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method

Przemysław Kot¹, Andrzej Baczmański¹, Marcin Wroński¹, Sebastian Wroński¹, Christian Scheffzük², Gizo Bokuchava², Vadim Sikolenko²

¹AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Kraków, Poland; ²Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, Joliot-Curie 6, Dubna 141980, Russia

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Texture and eco-piezoceramics

Luis E. Fuentes-Cobas¹, Juan R. Narváez-Monroy¹, Alejandro Campos-Rodríguez¹, María E. Montero-Cabrera¹, Rodrigo Domínguez-García¹, Edgar E. Villalobos-Portillo², Luis Fuentes-Montero³, Benjamín Batista-Fierro⁴, Marcela S. Luévano-Jáquez⁴, Lorena Pardo⁵

¹Centro de Investigación en Materiales Avanzados, S.C., Chihuahua, Mexico; ²European Synchrotron Radiation Facility, Grenoble, France; ³Diamond Light Source, Didcot, UK; ⁴Universidad Autónoma de Chihuahua, Chih., México; ⁵Instituto de Ciencia de Materiales de Madrid, Madrid, Spain

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Superhardness in boron carbide through nanostructuration

Fernando Igoa^1,2, Simon Delacroix^1,2, Yang Song¹, Yann Le Godec², Cristina Coelho-Diogo³, Christel Gervais¹, Gwenaëlle Rousse⁴, David Portehault¹

¹Sorbonne Université, CNRS, Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Paris, France.; ²Sorbonne Université, CNRS, Institut de Minéralogie, Physique des Matériaux et Cosmochimie (IMPMC), Paris, France.; ³Sorbonne Université, CNRS, Institut des Matériaux de Paris Centre (IMPC), Paris, France.; ⁴Sorbonne Université, Collège de France, CNRS, Chimie du Solide et de l'Energie (CSE), Paris, France.

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Introduction to session

Virginie Simonet, Václav Petříček

IInvestigating the nature of the magnetoelectric coupling in molecular (ND₄)₂[FeCl₅(D₂O)] via neutron scattering studies

W. Tian, R. S. Fishman, H. B. Cao, G. Sala, D. M. Pajerowski, V. O. Garlea, T. Hong, L. L. Daemen, Y. Q. Cheng, J. A. Fernandez-Baca

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

Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe

Jonathan White

Paul Scherrer Institute, Villigen, Switzerland

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Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo₄O₇

Javier H. Lohr¹, Ana L. Larralde², Javier Curiale^3,4, Rodolfo D. Sánchez^3,4, Javier Campo⁵, Gabriel J. Cuello⁶, Denis Sheptyakov⁷, Lukas Keller⁷, Michel Kenzelmann⁷, Gabriela Aurelio⁸

¹Comisión Nacional de Energía Atómica–Laboratorio Argentino de Haces de Neutrones, Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; ²Laboratorio de Cristalografía Aplicada, Escuela de Ciencia y Tecnología, Universidad Nacional de San Martín, Martín de Irigoyen 3100, Campus Miguelete, San Martín (1650), Buenos Aires, Argentin; ³Instituto de Nanociencia y Nanotecnología CNEA-CONICET, Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; ⁴Instituto Balseiro, Universidad Nacional de Cuyo - Comisión Nacional de Energía Atómica, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; ⁵Instituto de Ciencia de Materiales de Aragón (CSIC - Universidad de Zaragoza) and Departamento de Física de Materia Condensada, Universidad de Zaragoza. C/Pedro Cerbuna 12, E-50009 Zaragoza, Spain; ⁶Institut Laue Langevin. 71, Av des Martyrs, BP 156 F-38042 Grenoble, France; ⁷Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland; ⁸Comisión Nacional de Energa Atómica and CONICETLaboratorio Argentino de Haces de Neutrones. Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina

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View outside the box: Supramolecular synthon and intermolecular interactions as a directing tool for shaping magnetic behaviour in design of supramolecular architectures of copper(II) complexes

Nikolina Penić, Damir Pajić, Marijana Đaković

FACULTY OF SCIENCE, UNIVERSITY OF ZAGREB, Zagreb, Croatia

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Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo₄Se₈

Praveen Vir¹, Kieran Routledge², Nicholas Cook², Philip A. E. Murgatroyd², Sheikh J. Ahmed³, Stanislav N. Savvin¹, John B. Claridge³, Jonathan Alaria²

¹Diffraction group, Institut Laue-Langevin (ILL) Grenoble, France; ²Department of Physics, University of Liverpool, United Kingdom; ³Department of Chemistry, University of Liverpool, United Kingdom

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Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites

Juan Pablo Bolletta¹, Antoine Maignan¹, Christine Martin¹, Raúl Ernesto Carbonio²

¹CRISMAT, Normandie Univ, ENSICAEN, UNICAEN, CNRS, Caen, France; ²INFIQC, CONICET-UNC, Córdoba, Argentina

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Introduction to session

Ehrenfried Zschech, Michele Cianci

Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL

Andrew Thompson

Synchrotron SOLEIL, St Aubin, France

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Optimised high energy data collection in protein crystallography with a CdTe based detector

Selina Lea Sophie Storm^1,2, Danny Axford¹, Robin Leslie Owen¹

¹Diamond Light Source, Didcot, United Kingdom; ²EMBL Hamburg, Germany, Germany

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The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source

Daniele de Sanctis

ESRF - The European Synchrotron, Grenoble, France

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Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ

Andreas Eich^1,2, Karen Friese¹, Micha Hölzle¹, Yixi Su³, Thomas Müller³, Vladimir Hutanu^2,3, Muni Kishore Babu Poli^2,3, Robert Georgii^4,5, Lukas Beddrich^4,5, Martin Meven^2,3, Andrzej Grzechnik²

¹Jülich Centre for Neutron Science-2/Peter Grünberg-Institute-4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany; ²Institute for Crystallography, RWTH Aachen University, 52056 Aachen, Germany; ³Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; ⁴Heinz Maier-Leibnitz Zentrum, Technische Universität München, 85747Garching, Germany; ⁵Physik-Department E21, Technische Universität München, 85748 Garching, Germany

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MetalJet X-ray Source for time resolved and in-situ SAXS

Julius Hållstedt, Emil Espes, Anasuya Adibhatla

Excillum, Kista, Sweden

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Holistically Optimized Laboratory XAS Systems

Wenbing Yun, Srivatsan Sechadri, Ian Spink, Ruimin Oiao, Sylvia Lewis

Sigray, Inc., concord, United States of America

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Introduction to session

Jim Ciston, Mauro Gemmi

Quantitative electron ptychography for simultaneous light and heavy elements atom counting

Emanuela Liberti^1,2, Arthur N. Moya¹, Kevin P. Treder¹, Colum M. O'Leary¹, Judy S. Kim^1,2,3, Peter D. Nellist¹, Angus I. Kirkland^1,2,3

¹University of Oxford, Oxford, United Kingdom; ²electron Physical Science Imaging Centre (ePSIC), Diamond Light Source, Didcot, UK; ³The Rosalind Franklin Institute, Harwell Campus, Didcot, UK

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Structure Determination of Biomolecules by 3D Electron Diffraction

Hongyi Xu, Xiaodong Zou

Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden

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QCBED-DFT: Experimentally constrained density functional theory

Ding Peng¹, Philip Nakashima²

¹Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway; ²Department of Materials Science and Engineering, Monash University, Victoria 3800, Australia

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Precise lattice parameters through distortions refinement using circular harmonics

Petr Brazda, Lukas Palatinus

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

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Direct Imaging of Metal Additives on Au Nanocube Surface Using 4D-STEM

Weilun Li¹, Bryan D. Esser¹, Anchal Yadav², Alison M. Funston^2,3, S. D. Findlay⁴, Changlin Zheng^5,6, Joanne Etheridge^1,5

¹Department of Materials Science and Engineering; ²School of Chemistry; ³ARC Centre of Excellent in Exciton Science; ⁴School of Physics and Astronomy; ⁵Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia; ⁶State Key Laboratory of Surface Physics and Department of Department of Physics, Fudan University, Shanghai 200433, China

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Real space frequency analysis of electron diffuse scattering for lattice distortion determination in real crystals

Jian-Min Zuo, Yu-Tsun Shao, Haw-Wen Hsiao, Renliang Yuan, Qun Yang, Yang Hu

University of Illinois at Urbana-Champaign, Urbana, United States of America

Introduction to session

Suzanna Ward, Genji Kurisu

CSD One Million: Reasons why the crystallographic community is exemplary

Ian Bruno, Natalie Johnson, Matthew Lightfoot, Suzanna Ward

The Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

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RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D

Stephen K. Burley

Rutgers, The State University of New Jersey, Piscataway, United States of America

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Behind the scenes - data processing and quality assurance for the ICSD

Annett Steudel, Stephan Rühl

FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur, Eggenstein-Leopoldshafen, Germany

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The Full Plate: Benefits of simulated and raw data digital patterns in the Powder Diffraction File^TM

Stacy Gates-Rector, Thomas Blanton, Vesna Bosnic, Soorya Kabekkodu, Justin Blanton

International Centre for Diffraction Data, Newtown Square, United States of America

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Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB

Genji Kurisu

Osaka University, Osaka, Japan

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Poster session abstracts

Radomír Kužel

A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

Thu Nguyen¹, Kim L Phan², Dima Kozakov¹, Sandra B Gabelli², Dale F Kreitler³, Lawrence C Andrews⁴, Jean Jakoncic³, Rober M Sweet³, Alexei S Soares³, Herbert J Bernstein³

¹Stony Brook University, Stony Brook, NY, 11794-2424, USA; ²Johns Hopkins University, 725 N Wolfe St., Baltimore, MD, 21205, USA; ³Brookhaven National Laboratory, P.O. Box 5000, Upton, NY, 11973-5000, USA; ⁴Ronin Institute for Independent Scholarship, 9515 NE 137th St., Kirkland, WA, 98034, USA

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Introducing the XtaLAB Synergy Flow

Mark Del Campo¹, Joseph Ferrara¹, Pierre Le Magueres¹, Mathias Meyer², Przemyslaw Stec², Damian Kucharczyk², Mateusz Idzi², Michal Jasnowski², Marcin Grzesczyk², Artur Wisniewski²

¹Rigaku Americas Corporation, The Woodlands, TX, USA; ²Rigaku Polska Sp. z o.o., Wrocław Poland

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Macromolecular refinement at any resolution using shift field optimization and regularization

Kevin Cowtan, Paul Bond, Scott Hoh

University of York, YORK, United Kingdom

Faster turnaround of macromolecular crystallography research

Julius Hållstedt

Excillum, Kista, Sweden

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Sails: automated model building of carbohydrates

Mihaela Atanasova, Jon Agirre

University of York, York, United Kingdom

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Automated crystal shaping to facilitate native SAD phasing

Naohiro Matsugaki, Masahide Hikita, Akira Shinoda, Yusuke Yamada, Toshiya Senda

High Energy Accelerator Research Organization, Tsukuba, Japan

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XALOC, the MX beamline at ALBA synchrotron: Current status and perspectives

Fernando Gil-Ortiz, Xavier Carpena, Barbara M. Calisto, Isidro Crespo, José Maria Álvarez, Jordi S. Andreu, Ricardo Valcarcel, Albert Miret, José Ávila, Jorge Villanueva, Judith Juanhuix, Roeland BOERoer

ALBA SYNCHROTRON, CERDANYOL DEL VALLES, Spain

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Poster session abstracts

Radomír Kužel

AUC-SAS: Integrated analysis of biomacromolecular structure with analytical ultracentrifugation (AUC) and small-angle scattering (SAS)

Ken Morishima, Rintaro Inoue, Masahiro Shimizu, Aya Okuda, Nobuhiro Sato, Reiko Urade, Masaaki Sugiyama

Kyoto University, Osaka, Japan

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Establishment of basic techniques related to protein sample preparation for neutron scattering

Aya Okuda, Rintaro Inoue, Ken Morishima, Yasuhiro Yunoki, Masahiro Shimizu, Nobuhiro Sato, Reiko Urade, Masaaki Sugiyama

Kyoto University, Osaka, Japan

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Subunit dynamics in alpha-crystallin through deuteration-assisted small-angle neutron scattering

Rintaro Inoue¹, Yusuke Sakamaki¹, Takumi Takata¹, Ken Morishima¹, Kathleen Wood², Nobuhiro Sato¹, Aya Okuda¹, Masahiro Shimizu¹, Reiko Urade¹, Noriko Fujii¹, Masaaki Sugiyama¹

¹Kyoto University, Osaka, Japan; ²Australian Nuclear Science and Technology Organization

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Dynamics of multi-domain protein ER-60 revealed by small angle X-ray scattering data and molecular dynamics simulations

Masahiro Shimizu, Aya Okuda, Ken Morishima, Nobuhiro Sato, Rintaro Inoue, Reiko Urade, Masaaki Sugiyama

Kyoto University, Osaka, Japan

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Stoichiometric unfolding of bovine serum albumin by surfactant, as revealed from HPLC/SAXS with online observation of UV-Vis absorption and refractive index.

Yi-Qi Yeh¹, Kuei-Fen Liao¹, Orion Shih¹, Wei-Ru Wu¹, Chun-Jen Su¹, U-Ser Jeng^1,2

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

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Sterol-crystallin interaction mediated by membranes

Yu-Ting Liu¹, Jui-Kai Chen², Jheng-Hao Lin², Ching-Hsun Yang², Ming-Tao Lee^1,2

¹Department of Physics, National Central University, Jhongli, Taiwan; ²National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu, Taiwan

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Study of protein-protein interactions of human E3 ubiquitin ligase NEDD4-2 using fluorescence spectroscopy

Rohit Ashok Joshi^1,2, Tomas Obsil^1,2, Veronika Obsilova¹

¹Department of Structural Biology of Signaling Proteins, Division BIOCEV, Institute of Physiology of the Czech Academy of Sciences, 252 50 Vestec, Czech Republic; ²Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 12843 Prague, Czech Republic.

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Determining the role of TIR domain of Interleukin-1 receptor 8 (SIGIRR) in regulating TLR4 signalling

Surekha Nimma¹, Jeffrey Nanson¹, Thomas Ve^1,2, Bostjan Kobe^1,3

¹University of Queensland, Brisbane, QLD 4072, Australia; ²Institute for Glycomics, Griffith University, Southport, QLD 4222, Australia; ³Institute of Molecular Bioscience, University of Queensland, Brisbane, QLD 4072, Australia

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Forbidden reflections induced by unit-cell elastic distortions in paratellurite crystals

A. Petrenko^1,2, E. Ovchinnikova^2,3, D. Novikov⁴, A. Kulikov^1,2, A. Khadiev⁴, N. Marchenkov^1,2, M. Zschornak⁵, C. Ludt⁵, K. Kozlovskaya³, V. Dmitrienko¹, A. Blagov^1,2

¹FSRC “Crystallography and photonics” RАS, Moscow, Russia; ²NRC “Kurchatov Institute”, Moscow, Russia; ³Lomonosov Moscow State University, Moscow, Russia; ⁴DESY, Hamburg, Germany; ⁵Freiberg University of Mining and Technology, Freiberg, Germany

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A New Biological Small- and Wide-Angle X-ray Scattering Beamline Featured in High Flux, USAXS, and Microbeam at Taiwan Photon Source

KUEIFEN LIAO¹, Yi-Qi Yeh¹, Orion Shih¹, Chun-Jen Su¹, Wei-Ru Wu¹, Chen-An Wang¹, Din-Goa Liu¹, Chien-Hung Chang¹, Liang-Chih Chiang¹, Cheng-Yuan Lin¹, Chia-Feng Chang¹, Cheng-Chih Liang¹, Te-Hui Lee¹, Meng-Chiao Ho², U-Ser Jeng^1,3

¹National Synchrotron Radiation Research Center, Hsinchu, Taiwan; ²Institute of biochemical sciences & Institute of biological chemistry, Academia Sinica , Taiwan; ³Department of Chemical Engineering, National Tsing Hua University, Taiwan

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Employing high-end X-ray technologies for laboratory structural biology in Centre of Molecular Structure

Jan Stránský¹, Jiří Pavlíček¹, Andreas Keilbach², Jan Dohnálek¹

¹Institute of Biotechnlogy, CAS, Vestec u Prahy, Czech Republic; ²Anton Paar GmbH, Anton-Paar-Strasse 20, Graz

Aggregation Forms of Type I Collagen Studied by Simultaneous Small- and Wide-Angle X-ray Scattering

Ying-Jen Shiu¹, Kuei-Fen Liao¹, Je-Wei Chang¹, Orion Shih¹, Chen-An Wang¹, Ting-Wei Hsu¹, Tzu-Jung Lan¹, Yung-Chen Lin¹, Chia-Yu Lin¹, U-Ser Jeng^1,2

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

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Poster session abstracts

Radomír Kužel

Structural Characterization of Endoribonuclease Nsp15 from SARS CoV-2

Youngchang Kim¹, Natalia Maltseva¹, Changsoo Chang¹, Mateusz Wilamowski², Robert Jedrzejczak¹, Jacek Wower³, Glenn Randall², Karolina Michalska¹, Andrzej Joachimiak^1,2

¹Argonne National Laboratory, Lemont, United States of America; ²University of Chicago, Chicago, United States of America; ³Auburn Univeristy, Auburn, United States of America

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PDBe-KB COVID-19 Data Portal - supporting rapid coronavirus research

Sameer Velankar

EMBL-EBI, Cambridge, United Kingdom

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3DBionotes Covid-19 Edition

José Ramon Macias¹, Ruben Sanchez-Garcia¹, Pablo Conesa¹, Erney Ramirez-Aportela¹, Marta Martinez Gonzalez¹, Carlos Wert-Carvajal¹, Alberto M. Parra-Perez¹, Joan Segura Mora², Sam Horrell³, Andrea Thorn⁴, Carlos O.S. Sorzano¹, Jose Maria Carazo¹

¹Spanish National Bioinformatics Institute (INB ELIXIR-ES). Biocomputing Unit, National Center for Biotechnology (CNB-CSIC). Instruct Image Processing Center; ²Research Collaboratory for Structural Bioinformatics Protein Data Bank. San Diego Supercomputer Center, University of California, San Diego, La Jolla; ³Diamond Light Source Ltd. (DLS), Oxford shire, UK; ⁴Institute for Nanostructure and Solid State Physics, HARBOR, Universität Hamburg, Germany

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Crystal structure of the C24 protein from the Antarctic bacterium Bizionia argentinensis JUB59, a putative long tail fiber receptor-binding tip from a novel temperate bacteriophage

Leonardo Pellizza¹, José L. López², Susana Vázquez³, Gabriela Sycz¹, Beatriz G. Guimarães^4,5, Jimena Rinaldi¹, Fernando A. Goldbaum¹, Martín Aran¹, Walter P. Mac Cormack^3,6, Sebastián Klinke¹

¹Fundación Instituto Leloir, IIBBA-CONICET, Buenos Aires, Argentina; ²Instituto de Bacteriología y Virología Molecular IBAVIM, Universidad de Buenos Aires, Buenos Aires, Argentina; ³Instituto NANOBIOTEC, Universidad de Buenos Aires, Buenos Aires, Argentina; ⁴Synchrotron SOLEIL, Gif-sur-Yvette, France; ⁵Instituto Carlos Chagas - Fund. Oswaldo Cruz, Curitiba, Brazil; ⁶Instituto Antártico Argentino, Buenos Aires, Argentina

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The role of structural biology in pandemic`s puzzles: amino acids and short peptides as key players

Joanna Bojarska¹, Vasso Apostolopous², John Matsoukas^3,4, Jack Feehan^5,6, Piotr Zielenkiewicz^7,8

¹Technical University of Lodz, Poland, Lodz, Poland; ²Institute for Health and Sport, Victoria University, Melbourne, VIC 3030, Australia; ³NewDrug, Patras Science Park, 26500 Patras, Greece; ⁴Department of Physiology and Pharmacology, Cumming School of Medicine, University of Calgary, Canada; ⁵5 Institute for Sustainable Industries and Liveable Cities, Victoria University, Melbourne, Australia; ⁶AquaMem Consultants, Rodeo, New Mexico, USA; ⁷Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Pawinskiego 5a, 02-106 Warsaw, Poland; ⁸Department of Systems Biology, Institute of Experimental Plant Biology and Biotechnology, University of Warsaw, Miecznikowa 1, 02-096 Warsaw, Poland

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Poster session abstracts

Radomír Kužel

Conformational polymorphism of a pharmaceutical cocrystal involving niflumic acid and caffeine

Duane Choquesillo-Lazarte¹, Carolina Alarcón-Payer², Cristóbal Verdugo-Escamilla¹, Milena Di Crisci¹, Jaime Gómez-Morales¹, Alicia Domínguez-Martín³

¹Laboratorio de Estudios Cristalográficos, IACT, CSIC, Armilla (Granada), Spain; ²Hospital Universitario Virgen de las Nieves, Granada, Spain; ³Department of Inorganic Chemistry, University of Granada, Granada, Spain

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Crystal structure studies, computational analysis, and hydrogen bonding attributes of halogen bonded sulfonyl Schiff bases

KARTHIK KUMARA^1,2, Nani Shankar V. Harohally³, Lokanath N. K.²

¹Department of Physics, School of Sciences-I, JAIN ( deemed to be University), Bangalore 560011, India.; ²Department of Studies in Physics, Manasagangotri, University of Mysore, Mysuru 570 006, India.; ³Department of Spice and Flavor Science, CSIR-CFTRI, Mysuru 570020, India.

Cocrystals of ethenzamide with polyphenols: Solid state characterization and preliminary evaluation of biopharmaceutical parameters.

Francisco Javier Acebedo-Martínez¹, Carolina Alarcón-Payer², Jaime Gómez-Morales¹, Alicia Domínguez-Martín³, Duane Choquesillo-Lazarte¹

¹Laboratorio de Estudios Cristalográficos, IACT, CSIC, Armilla (Granada), Spain; ²Hospital Universitario Virgen de las Nieves, Granada, Spain; ³Department of Inorganic Chemistry, University of Granada, Granada, Spain

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Separation of Lutidine Isomers by Selective Enclathration

Jacky Sorrel Bouanga Boudiombo¹, Hong Su¹, Neil Ravenscroft¹, Susan Bourne¹, Edwin Weber², Luigi Nassimbeni¹

¹University of Cape Town, Cape Town, South Africa; ²Institut für Organische Chemie, TU Bergakademie Freiberg, Leipziger Straße 29, D-09596 Freiberg/Sachs, Germany

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Osme bond: anisotropic distribution of electron density in action

Andrea Pizzi¹, Andrea Daolio¹, Miriam Calabrese¹, Giancarlo Terraneo¹, Antonio Frontera², Giuseppe Resnati¹

¹Politecnico di Milano, Milano, Italy; ²Universitat de les Illes Balears

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Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics

Olga V. Grineva

Chemistry Department of Moscow M. V. Lomonosov State University, Moscow, Russia

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Electrostatic self-assembly of organic crystals from charged macrocycles

Kateryna Kravets, Mykola Kravets, Volodymyr Sashuk, Oksana Danylyuk

Institute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland

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Crystal engineering concepts in the design and synthesis of a series of novel, structurally related spin-crossover materials, characterized by variable temperature single crystal X-ray diffraction.

Lee Terence Birchall, Helena Shepherd

School of Physical Sciences, Ingram Building, University of Kent, Canterbury, CT2 7NH

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Synthesis, Crystal Structure, Vibrational Study and DFT Computation of Barium Dihydrogenomonophosphate Ba(H₂PO₄)₂

Rachida Oubouaza¹, Mark Benson², Jakub Wojciechowski³, Samir Chtita⁴, Malika Tridane⁵, Said Belaaouad⁶

¹Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;; ²Institute of General and Ecological Chemistry, Łód´z University of Technology, 116 Zeromskiego St., 90-924 Lodz, Poland; ³Department of Chemistry, University of Liverpool, CrownStreet, Liverpool L697ZD, UK;; ⁴Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;; ⁵Regional Center of the education and training trades Anfa Bd BirAnzarane Casablanca. Morocco;; ⁶Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;

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Tetrel bond: dipyridyl methylene as a donor site

Andrea Daolio, Andrea Pizzi, Giuseppe Resnati, Miriam Calabrese

Politecnico di Milano, Torino, Italy

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The N-methylammonium moiety: A tetrel bond donor site

Andrea Daolio¹, Giancarlo Terraneo¹, Alessandro Genoni², Giuseppe Resnati¹

¹Politecnico di Milano, Milano, Italy; ²Université de Lorraine, Vandoeuvre-lès-Nancy, France

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Poster session abstracts

Radomír Kužel

X-ray structural analysis of crystalline materials at the XSA/Belok beamline at synchrotron radiation source of the Kurchatov institite

Vladimir Lazarenko¹, Yan Zubavichus², Pavel Dorovatovskii¹, Roman Svetogorov¹

¹NRC "Kurchatov institute", Moscow, Russian Federation; ²Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation

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Using the Gold Standard for data archival at kilohertz speeds

Aaron Brewster¹, Herbert Bernstein², Andreas Förster³, Graeme Winter⁴

¹Lawrence Berkeley National Lab, Albany, United States of America; ²Ronin Institute for Independent Scholarship; ³DECTRIS Ltd; ⁴Diamond Light Source Ltd

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DC⁷, A very efficient lattice comparison metric

Herbert J. Bernstein¹, Lawrence C. Andrews²

¹Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000, USA; ²Ronin Institute for Independent Scholarship, 9515 NE 137th St, Kirkland,WA, 98034-1820, USA

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Seed-skewness algorithm for x-ray diffraction signal detection in the time-resolved synchrotron Laue photocrystallography

Dariusz Krzysztof Szarejko, Radosław Kamiński, Piotr Łaski, Katarzyna N. Jarzembska

Departmen of Chemistry, Warsaw University, Warszawa, Poland

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Metadata for better data - Growing and improving the Cambridge Structural Database

Natalie Johnson, Seth B Wiggin, Suzanna C Ward, Ian Bruno

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

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Chemical annotation in the Crystallography Open Database

Andrius Merkys¹, Antanas Vaitkus¹, Algirdas Grybauskas¹, Aleksandras Konovalovas¹, Miguel Quirós Olozábal², Saulius Gražulis¹

¹Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania; ²Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain

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Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations

Dušan Ž. Veljković¹, Danijela S. Kretić¹, Ivana S. Veljković², Dušan P. Malenov¹, Dragan B. Ninković³, Snežana D. Zarić¹

¹University of Belgrade - Faculty of Chemistry, Studentski trg 12 - 16, Belgrade, Serbia; ²University of Belgrade – Institute of Chemistry, Technology and Metallurgy – National Institute of the Republic of Serbia, Njegoševa 12, Belgrade, Serbia; ³Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia

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Improvements to the data search and validation functionality in the Crystallography Open Database

Antanas Vaitkus¹, Andrius Merkys¹, Algirdas Grybauskas¹, Aleksandras Konovalovas¹, Miguel Quirós Olozábal², Saulius Gražulis^1,3

¹Vilnius University, Life Sciences Center, Institute of Biotechnology, Saulėtekio 7, LT-10257 Vilnius, Lithuania; ²Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain; ³Vilnius University, Faculty of Mathematics and Informatics, Naugarduko 24, LT-03225 Vilnius, Lithuania

A “post-mortem” analysis of radiation damage in the Protein Data Bank with the B_net metric

Kathryn Shelley^1,2, Elspeth Garman²

¹School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom; ²Dept of Biochemistry, University of Oxford, Oxford, OX1 3QU, United Kingdom

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Data treatment and data storage at the BioSAXS beamline TPS 13A

Orion Shih¹, Chun-Jen Su¹, Yi-Qi Yeh¹, Kuei-Fen Liao¹, Je-Wei Chang¹, Chen-An Wang¹, Wei-Ru Wu¹, U-Ser Jeng^1,2

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

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Poster session abstracts

Radomír Kužel

MicroMAX – new opportunities in macromolecular crystallography

Thomas Ursby, Oskar Aurelius, Monika Bjelčić, Aleksander Cehovin, Ana Gonzalez, Ishkhan Gorgisyan, Mirko Milas, Jie Nan, Peter Sondhauss, Meghdad Yazdi

MAX IV Laboratory, Lund University, Lund, Sweden

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Serial and Macromolecular Crystallography at beamline P11, Petra III

Johanna Hakanpää¹, Sofiane Saouane¹, Guillaume Pompidor¹, Eva Crosas¹, Jan Meyer¹, Bernhard Kistner¹, Alessandra Henkel², Spyros Chatziefthymiou¹, Thomas A. White³, Dominik Oberthür³

¹Photon Science, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; ²University of Lübeck, Lübeck, Germany; ³Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany

Non-attended data acquisition in the protein lab using the SCOUT sample changer

Michael Mrosek

Bruker AXS GmbH, Karlsruhe, Germany

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Beamline setup & calibration quality control for synchrotron MX beamlines

David Aragao, Nathan Cowieson

Diamond Light Source, Harwell Science and Innovation Campus, Chilton, Didcot, OX11 0DE, UK

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DanMAX – The new materials science beamline at MAX IV

Mads Ry Vogel Jørgensen^1,3, Daniel Risskov Sørensen^1,3, Innokenty Kantor^2,3, Silvia Forcat Oller³

¹Department of Chemistry & iNANO, Aarhus University, Denmark; ²Department of Physics, Technical University of Denmark, Denmark; ³MAX IV Laboratory, Lund University, Sweden

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Pushing the Limits of Microfocus X-Ray Sealed Tube Sources for Crystallography

Juergen Graf¹, Tobias Stuerzer², Matthew Benning³, Roger Durst², Paul Radcliffe¹, Carsten Michaelsen¹

¹Incoatec GmbH, Geesthacht, Germany; ²Bruker AXS GmbH, Karlsruhe, Germany; ³Bruker AXS LLC, Madison WI, USA

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Development of high-speed capillary spinner cell for in-situ powder diffraction under gas pressure control

Shogo Kawaguchi¹, Michitaka Takemoto¹, Kunihisa Sugimoto^1,2, Hirotaka Ashitani³, Yoshiki Kubota³

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

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Applications of X-ray diffraction for microcrystalline sample using the latest single crystal laboratory systems.

Hiroyasu Sato, Takashi Matsumoto, Takashi Kikuchi, Akihito Yamano

Rigaku Corporation, Tokyo, Japan

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Home-made capillary mounting setup for shaky hands

Bertrand Georges Marcel Fournier

Institut Galien Paris-Saclay, CNRS UMR 8612, Université Paris-Saclay, 92296 Châtenay-Malabry, France.

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Handling of radioactive materials prior to analysis by X-ray powder diffraction

Claudia Aparicio, Rosnecký Vít

Centrum výzkumu Řež s.r.o. (Research Centre Řež), Husinec-Řež, Czech Republic

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The latest X-ray analysis solutions from Anton Paar

Andrew O. F. Jones, Marius Kremer, Timo Müller, Barbara Puhr, Benedikt Schrode

Anton Paar GmbH, Graz, Austria

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Non-ambient X-ray diffraction – a further dimension in crystallography

Barbara Puhr, Andrew O.F. Jones, Marius Kremer, Timo Müller, Benedikt Schrode

Anton Paar GmbH, Graz, Austria

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X-ray Corelab @HZB: A user lab for multi-purpose materials research

Michael Tovar¹, René Gunder¹, Susan Schorr^1,2

¹Helmholtz-Zentrum Berlin, Germany; ²Freie Universität Berlin, Germany

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MGML - Materials Growth & Measurement Laboratory

Pavel Javorský¹, Jan Prokleška¹, Klára Uhlířová¹, Petr Čermák¹, Milan Dopita¹, Martin Žáček²

¹Charles University, Prague, Czech Republic; ²Institute of Physics, CAS, Prague, Czech Republic

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Core Facility for Crystallographic and Biophysical Research to support the development of medicinal products

Jan Kutner, Maria Górna, Maura Malińska, Monika Wanat, Daria Dawidziak, Katarzyna Polak, Mikołaj Kuska, Weronika Lidwin, Marlena Kisiała, Szymon Sutuła, Krzysztof Woźniak

University of Warsaw, Biological and Chemical Research Centre, Core Facility for Crystallography and Biophysics, 101 Zwirki i Wigury, 02-089 Warsaw, Poland

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Rigaku’s SmartLab XRD tool: All cutting-edge technologies in one instrument.

Artem Shalimov

Rigaku Europe SE, Neu-Isenburg, Germany

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Poster session abstracts

Radomír Kužel

Investigating the crystallization behavior of Ge-rich GST PCMs with in-situ synchrotron XRD

Philipp Hans¹, Christophe Guichet¹, Cristian Mocuta², Marie Ingrid Richard^1,3, Daniel Benoit⁴, Philippe Boivin⁵, Yannick Le-Friec⁴, Roberto Simola⁵, Olivier Thomas¹

¹Aix-Marseille Université, CNRS, IM2NP UMR 7334, Marseille, France; ²Synchrotron SOLEIL, Saint-Aubin, France; ³ID01/ESRF, The European Synchrotron, 71 rue des Martyrs, 38043 Grenoble, France; ⁴STMicroelectronics, 850 rue Jean Monnet, 38920 Crolles, France; ⁵STMicroelectronics, 190 Ave Coq, 13106 Rousset, France

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Self-consistent diffraction stress analysis for estimating stress and composition of alloy films

Takashi Harumoto, Ji Shi, Yoshio Nakamura

Tokyo Institute of Technology, Tokyo, Japan

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Twin domains of ScN (001) films on MgO (001)

Esther de Prado, Joris More-Chevalier, Stanislav Cichoň, Ján Lančok

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

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Phase formations in tungsten carbide films deposited by reactive magnetron sputtering

Lea Haus^1,2, Martin Thümmler¹, Julia Wöckel², Christina Wüstefeld¹, Matthias Müller², David Rafaja¹

¹Institute of Materials Science, TU Bergakademie Freiberg, Freiberg, Germany; ²Plasma Technology, Robert Bosch Manufacturing Solutions GmbH, 70442 Stuttgart, Germany

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Laboratory and synchrotron rocking curve imaging for crystal lattice misorientation mapping

Petr Mikulík, Ondřej Caha, Mojmír Meduňa

Masaryk University, Brno, Czech Republic

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Titanium surface modified by nitrogen ion implantation

Jan Drahokoupil¹, Petr Vlčák², Miroslav Lebeda^1,2

¹Institute of Physics, AS CR, Na Slovance 2, 182 21 Prague, Czech Republic; ²Faculty of Mechanical Engineering, Czech Technical University in Prague, Technicka 4, 16607 Prague, Czech Republic

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Ion implantation into ZrNb nanometric multilayers

Miroslav Karlík^1,2, Nabil Daghbouj³, Jan Lorinčík⁴, Tomáš Polcar³, Mauro Callisti⁵, Vladimír Havránek⁶

¹Charles University, Faculty of Mathematics and Physics, Praha 2, Czech Republic; ²Czech Technical University in Prague, Department of Materials, Praha 2, Czech Republic; ³Czech Technical University in Prague, Department of Control Engineering, Praha 6, Czech Republicc; ⁴Research Centre Řež, Husinec-Řež, Czech Republic; ⁵Department of Materials Science and Metallurgy, University of Cambridge, UK; ⁶Nuclear Physics Institute CAS, 250 68 Řež, Czech Republic

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Poster session abstracts

Radomír Kužel

X-ray peak profile analysis with variance method for the evaluation of dislocation microstructure of copper single crystals loaded in the gigacycle fatigue domain

Doriana Vinci¹, Olivier Castelnau¹, Vincent Jacquemain¹, Christophe Cheuleu¹, Vincent Michel¹, Véronique Favier¹, Cristian Macuta², Nicolas Ranc¹

¹Laboratoire PIMM, Arts et Métiers Institute of Technology, CNRS, HESAM Université, Paris, France; ²Synchrotron SOLEIL, France

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Shape and lattice deformation contributions to powder scattering

Alberto Leonardi^1,2, Matteo Leoni³

¹ISIS Neutron and Muon Facility, UKRI-Science and Technical Facility Council, Didcot, United Kingdom; ²Institute for Multiscale Simulation, Friedrich-Alexander University Erlangen-Nürnberg; ³Saudi Aramco Research & Development Center

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Getting the most out of neutron powder diffraction - Revealing the microstructure evolution during sintering of magnetic nano-particles using parametric refinement

Frederik H Gjørup, Mathias Mørch, Jakob Ahlburg, Jennifer Hölscher

Aarhus University, Department of Chemistry and Interdisciplinary Nanoscience Center (iNANO), Aarhus C, Denmark

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Texture analysis of strongly oriented MAPbI₃ layers using fast reciprocal-space mapping

Lukáš Horák¹, Amalraj Peter Amalathas², Jakub Holovský^2,3

¹Charles University, Faculty of Mathematics and Physics, Prague, Czech Republic; ²Centre for Advanced Photovoltaics, Faculty of Electrical Engineering, Czech Technical University in Prague, 166 27 Prague, Czech Republic; ³Institute of Physics, Czech Academy of Sciences, 162 00 Prague, Czech Republic

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Understanding the Residual Strain Distribution as a Function of Depth in Alumina/ Stainless Steel Brazing Joint

Chun Li

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

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Induced ferroelectric phase transformation in polycrystalline BaTiO3

Lucas Lemos da Silva, Manuel Hinterstein

Karlsruhe Institute of Technology, Karlsruhe, Germany

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High-resolution neutron three axis diffractometer for studies of elastic and plastic deformation of polycrystalline materials

Pavol Mikula, Vasyl Ryukhtin, Jan Šaroun, Pavel Strunz

Nuclear Physics Institute ASCR, v.v.i., Řež, Czech Republic

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Microstrain and texture in rotary swaged W-Ni-Co pseudoalloy

Pavel Strunz¹, Radim Kocich², Přemysl Beran^1,3, Lenka Kunčická², David Canelo-Yubero¹, Charles Hervoches¹

¹Nuclear Physics Institute, Řež, Czech Republic; ²Faculty of Materials Science and Technology, VŠB-Technical University of Ostrava, 70800 Ostrava-Poruba, Czech Republic; ³European Spallation Source ERIC, 225 92 Lund, Sweden

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Deformation behavior of extruded ZN11 magnesium plate

Daria Drozdenko¹, Klaudia Fekete¹, Jan Bohlen², Sangbong Yi², Patrik Dobroň¹

¹Charles University, Faculty of Mathematics and Physics, Department of Physics of Materials, Prague, Czech Republic; ²Helmholtz-Zentrum Hereon, Institute of Material and Process Design, Department of Material Design, Geesthacht, Germany

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The development of automated diffraction tomography

Ute Kolb

Johannes Gutenberg-University Mainz, Mainz, Germany

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Electron crystallography - from slow 2D of simple structures to rapid crystal structure determinations in 3D of very complex structures

Sven Hovmöller

Stockholm university, Stockholm, Sweden

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Dithiadiazolyl radicals as building blocks for molecular materials

Delia A. Haynes

Stellenbosch University, Stellenbosch, South Africa

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Hybrid structural methods to probe atomic features of the Type III Secretion Injectisome of Pathogenic Bacteria

Natalie Strynadka

UBC, Vancouver, Canada

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