Structural flexibility and disorder in functional materials

Andrew Goodwin

University of Oxford, Oxford, United Kingdom

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Quantum crystallography and spintronic materials

PIERO MACCHI

POLITECNICO DI MILANO, MILANO, Italy

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Time-resolved macromolecular crystallography: no longer a niche pursuit?

Arwen R Pearson

University of Hamburg, Hamburg, Germany

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Introduction to session

Jan Pieter Abrahams, Jiří Nováček

Structural basis of SARS-CoV-2 translational shutdown and programmed ribosomal frameshifting

Nenad Ban

ETH Zurich, Zurich, Switzerland

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Home source for cryo-EM

Dimple Karia¹, Adrian Koh¹, Zuzana Hlavenkova², Milos Malinsky², Vojtech Dolezal², Alevtyna Yakushevska¹, Lingbo Yu¹, Abhay Kotecha¹

¹Thermo Fisher Scientific, Materials and Structural Analysis Division, Achtseweg Noord, Eindhoven, Netherlands; ²Thermo Fisher Scientific Brno s.r.o, Materials & Structural Analysis, Brno, Czech Republic

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High-resolution structures of immature and chimeric flaviviruses reveal key features redefining viral architecture and maturation

Joshua Hardy¹, Natalee Newton², Naphak Modhiran², Connor Scott², Hari Venugopal¹, Laura Vet², Paul Young², Roy Hall², Jody Hobson-Peters², Daniel Watterson², Fasseli Coulibaly¹

¹Monash University, Clayton, VIC, Australia; ²The University of Queensland, Brisbane, QLD, Australia

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Receptor induced rearrangements of capsid and genome prime rhinovirus 14 for activation and uncoating

Dominik Hrebík, Tibor Füzik, Mária Gondová, Lenka Šmerdová, Athanassios Adamopoulos, Ondrej Šedo, Zbyněk Zdráhal, Pavel Plevka

CEITEC MU, Brno, Czech Republic

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M. tuberculosis enolase: Crystal and Cryo-EM structures provide insights into 2-phosphoglycerate binding and catalysis

Mohammed Ahmad¹, Bhavya Jha¹, Sucharita Bose², Satish Tiwari¹, Abhisek Dwivedy¹, Richard Mariadasse³, Ravikant Pal¹, Tanya Parish⁴, J jayekanthan³, Vinothkumar kutti Ragunath², Bichitra Kumar Biswal¹

¹National Institute of Immunology, New Delhi, India; ²National Centre for Biological Sciences, Bangalore 560065, India; ³Alagappa University ,Karaikudi, Tamil Nadu 630003, India; ⁴Infectious Disease Research Institute, 1616 Eastlake Avenue E, Suite 400, Seattle,WA98102, United States

Introduction to session

Mirham Czjzek

Adventures in heparan sulfate degradation

Liang Wu¹, Zachary Armstrong², Casper de Boer³, Vincent Lit³, Gijs Ruijgrok³, Uri Barash⁴, Ilanit Boyango⁴, Neta Ilan⁴, Israel Vlodavsky⁴, Hermen S Overkleeft³, Gideon J Davies²

¹The Rosalind Franklin Institute, Didcot, OX11 0FA, United Kingdom; ²Department of Chemistry, University of York, York, YO10 5DD, United Kingdom; ³Department of Bio-organic Synthesis, Leiden Institute of Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden, The Netherlands; ⁴Technion Integrated Cancer Center (TICC), The Bruce Rappaport Faculty of Medicine, Technion, Haifa 31096, Israel

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High-resolution structure and reaction cycle of Fatty Acid Photodecarboxylase: anatomy of a crime scene

Damien Sorigue¹, Kyprianos Hadjidemetriou², Stéphanie Blangy¹, Guillaume Gotthard³, Pierre Legrand⁴, Didier Nurizzo³, Antoine Royant³, Catherine Berthomieu¹, Martin Weik², Tatiana Domratcheva⁵, Klaus Brettel⁶, Martin Vos⁷, Ilme Schlichting⁸, Pavel Muller⁶, Fred Beisson¹, Pascal Arnoux¹

¹CEA, Saint Paul lez Durance, France; ²IBS, Grenoble, France; ³ESRF, Grenoble, France; ⁴SOLEIL, Gif-sur-Yvette, France; ⁵Lomonosov Moscow State University, Moscow, Russia; ⁶I2BC,Gif-sur-Yvette, France; ⁷Ecole Polytechnique, Palaiseau, France; ⁸MPI, Heidelberg, Germany

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Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases

Flora Meilleur

NC State / ORNL, Raleigh, United States of America

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Structural studies on a unique glucosamine kinase unveil a novel enzyme family

Jose Antonio Manso^1,2, Daniela Nunes Costa^3,4, Sandra Macedo Ribeiro^1,2, Nuno Empadinhas^3,4, Pedro Jose Barbosa Pereira^1,2

¹IBMC-Instituto de Biologia Molecular e Celular, Universidade do Porto, Porto, Portugal; ²Instituto de Investigação e Inovação em Saúde, Universidade do Porto, Porto, Portugal; ³CNC-Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal; ⁴PhD Program in Experimental Biology and Biomedicine (PDBEB), University of Coimbra, Coimbra, Portugal

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Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides

Jorge Ripoll-Rozada^1,2, Mafalda Costa³, José Antonio Manso^1,2, Ana Maranha³, Vanessa Miranda⁴, André Sequeira⁴, Maria Rita Ventura⁴, Sandra Macedo-Ribeiro^1,2, Nuno Empadinhas^3,5, Pedro José Barbosa Pereira^1,2

¹IBMC – Instituto de Biologia Molecular e Celular, Universidade do Porto, 4200-135 Porto, Portugal.; ²Instituto de Investigação e Inovação em Saúde, Universidade do Porto, 4200-135 Porto, Portugal.; ³CNC – Center for Neuroscience and Cell Biology, 3004-504 Coimbra, Portugal.; ⁴ITQB – Instituto de Tecnologia Química Biológica, Universidade Nova de Lisboa, 2780-157 Oeiras, Portugal.; ⁵IIIUC - Interdisciplinary Research Institute, University of Coimbra, 3004-504 Coimbra, Portugal.

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Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins

Kyprianos Hadjidemetriou

Institut de Biologie Strucutrale, Grenoble, France

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Introduction to session

Kenneth D. M. Harris, Doris E. Braun

Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds, and pnictogen bonds

David Bryce

University of Ottawa, Ottawa, Canada

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Mechanochemical cocrystal formation: Insights into polymorph control

Franziska Emmerling

Federal Institute for Materials Research and Testing, Berlin, Germany

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Pervasive approximate symmetry in organic P1 structures

Carolyn Pratt Brock

University of Kentucky, Lexington, United States of America

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The Crystal Structure of Indomethacin Polymorph δ Solved by 3D Electron Diffraction

Molly Lightowler¹, Shuting Li², Xiao Ou², Xiaodong Zou¹, Ming Lu², Hongyi Xu¹

¹Department of Materials and Environmental Chemistry, Stockholm University, Stockholm SE-106 91, Sweden; ²School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China

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Analysis of the experimental parameters impacting Non-Photochemical Laser-Induced nucleation of glycine in water

Nada Bosnjaković-Pavlović¹, Bertrand Clair¹, Aziza Ikni¹, Wenjing Li², Sladjana Novaković^1,3, Pascale Gemeiner¹, Philippe Scouflaire⁴, Anne Spasojević-de Biré¹

¹SPMS, Centralesupelec, Gif sur Yvette, France; ²BUCT Paris Curie Engineer School, Beijing, China; ³Institute of Nuclear Sciences, Vinca, Serbia; ⁴EM2C, Centralesupelec, Gif sur Yvette, France

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Photo-induced electron transfer in Pyrene-(CH₂)₂-N,N'-Dimethylaniline: Time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs.

Krishnayan Basuroy¹, Jose de J. Velazquez-Garcia¹, Darina Storozhuk¹, Robert Henning², David J. Gosztola³, Sreevidya Thekku Veedu¹, Simone Techert^1,4

¹Photon Science Division, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; ²Center for Advanced Radiation Sources, The University of Chicago, Chicago, Illinois 60637, US.; ³Center for Nanoscale Materials, Argonne National Laboratory, Illinois 60439, US.; ⁴Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany

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Introduction to session

Gregory L McColm, Eden Delight Miro

Behind the curve: Generating and analysing nets and tessellations on periodic minimalsurfaces in their universal covering space

Martin Cramer Pedersen¹, Jacob J. K. Kirkensgaard^1,2, Stephen T. Hyde³

¹Niels Bohr Institute, University of Copenhagen; ²Department of Food Science, University of Copenhagen; ³School of Chemistry, University of Sydney

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Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids

Pavel Kalugin¹, André Katz²

¹Laboratoire de Physique des Solides, Université Paris-Saclay, Orsay, France; ²Directeur de recherche honoraire, CNRS, France

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Coordinated Colorings and their Chromatic Groups

Agatha Kristel M. Abila¹, Eduard C. Taganap², Ma. Louise Antonette N. De las Peñas³

¹Southern Luzon State University - Lucena Campus, Lucena City, 4301, Philippines; ²Department of Mathematics and Physics, Central Luzon State University, Science City of Munoz, Nueva Ecija 3120, Philippines; ³Department of Mathematics, Ateneo de Manila University, Quezon City, Metro Manila 1108, Philippines

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Advances in the application of magnetic and non-magnetic superspace-group symmetry

Branton J Campbell, Harold T Stokes

Brigham Young University, Physics & Astronomy, Provo, Utah, USA

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Magnetic modes compatible with the symmetry of crystals

Radoslaw Przenioslo, Piotr Fabrykiewicz, Izabela Sosnowska

University of Warsaw, Warsaw, Poland

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Introduction to session

Pierre Bordet, Emil Bozin

Pair Distribution Function Analysis in Materials Science

Bo Brummerstedt Iversen

Aarhus University, Aarhus, Denmark

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Recent developments in measuring and analysing large 3D volumes of scattering data to investigate the role of complex disorder on crystalline materials properties

Stephan Rosenkranz, Matthew J. Krogstad, Raymond Osborn

Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States of America

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Extracting interface correlations from the pair distribution function of composite materials

Harry S Geddes¹, Henry D Hutchinson¹, Alex R Ha¹, Nicholas P Funnell², Andrew L Goodwin¹

¹Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QR, U.K; ²ISIS Facility, Rutherford Appleton Laboratory, Harwell Science and Innovation Cam- pus, Didcot, OX11 0QX, U.K.

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Total scattering at grazing incidence to study real thin film systems at variable temperature

Ann-Christin Dippel¹, Olof Gutowski¹, Martin Roelsgaard², Bo B. Iversen², Marina Sturm¹, Martin v. Zimmermann¹

¹Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; ²Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark

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Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe

Parke Kip Hamilton, Raju Baral, Jacob Christensen, Benjamin Frandsen

Brigham Young University, Provo, United States of America

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The local structure fingerprint of dual orbital degeneracy lifting in a strongly correlated electron system

Robert J. Koch¹, Ryan Sinclair², Marshall T. McDonnell³, R. Yu¹, Milinda Abeykoon⁴, Matt Tucker³, Alexei M. Tsvelik¹, Simon J. L. Billinge^1,5, Haidong D. Zhou², Weiguo Yin¹, Emil S. Bozin¹

¹Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA; ²Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996, USA; ³Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; ⁴Photon Sciences Division, Brookhaven National Laboratory, Upton, NY 11973, USA; ⁵Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA

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Introduction to session

Javier Sanchez-Benitez, Ovidiu Garlea

Magnetic Phase diagram of alpha-RuCl₃

Stephen Nagler, Christian Balz

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

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Striping of orbital-order with charge-disorder in optimally doped manganites

Mark Senn

University of Warwick, Coventry, United Kingdom

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Formation and ordering of orbital molecules in AV₂O₄ spinels

A. J. Browne^1,2, J. P. Attfield²

¹School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, United Kingdom; ²Centre for Science at Extreme Conditions and School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3FD, United Kingdom

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Perovzalates: a family of perovskite-related oxalates

Rebecca Clulow^1,2, Alasdair J. Bradford^2,3, Stephen L. Lee³, Philip Lightfoot²

¹Department of Chemistry - Ångstrom Laboratory, Uppsala University, 751 21 Uppsala, Sweden; ²School of Chemistry, University of St Andrews, St Andrews, Fife, KY16 9ST, UK; ³School of Physics, University of St Andrews, St Andrews, Fife, KY16 9SS, UK

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Aurivillius oxyfluorides: nuclear and magnetic order and the role of the anion sublattice

Emma E. McCabe

Durham University, Durham, United Kingdom

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Intermartensitic transformation between modulated structures in Heusler Ni-Mn-Ga(-Fe) single crystals

Oleg Heczko¹, Petr Veřtát^1,2, MIlan Klicpera³, Oscar Fabelo⁴, Ladislav Straka^1,3

¹FZU - Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, 18221 Prague 8, Czech Republic; ²Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Trojanova 13, 12000 Prague 2, Czech Republic; ³Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic; ⁴Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble cedex 9, France

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Introduction to session

Simon Grabowsky, Jean-Michel Gillet

Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH₃)₂NH₂]Cu(HCOO)₃: Applicability criteria for the GKA rules

Rebecca Scatena^1,3, Piero Macchi², Roger D. Johnson³

¹University of Oxford, Oxford, United Kingdom; ²Polytechnic of Milan, Milan, Italy; ³University College London, London, United Kingdom

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The Electric Field of ATP-Synthase

Jean-Nicolas Vigneau¹, Peyman Fahimi^1,2, Maximilian Ebert³, Youji Cheng^2,4, Chérif F. Matta^2,4

¹Département de chimie, Université Laval, Québec, QC, Canada G1V0A6; ²Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, NS, Canada B3M2J6; ³Chemical Computing Group (CCG), Sherbrooke Street West, Montreal, QC, Canada H3A2R7; ⁴Department of Chemistry, Saint Mary's University, Halifax, NS, Canada B3H3C3

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Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding

Sounak Sarkar¹, Aref H. Mamakhel¹, Martin Bondesgaard¹, Hazel Reardon¹, Bo B. Iversen¹, Hidetaka Kasai², Eiji Nishibori²

¹Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus 8000, Denmark; ²Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan

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Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors

Kasper Tolborg

Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

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Towards the measurement of bonding electron densities in nanostructured materials

Philip NH Nakashima¹, Xiaofen Tan¹, Ding Peng², Anna N Mortazavi^3,4, Laure Bourgeois^1,5, David R. Clarke³

¹Department of Materials Science, Monash University, Victoria 3800, Australia; ²Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim, Norway; ³School of Engineering and Applied Sciences, Harvard University, Cambridge, USA; ⁴Department of Physics, Chalmers University of Technology, Gothenburg, Sweden; ⁵Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia.

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Towards accurate positions of hydrogen atoms bonded to heavy metal atoms

Magdalena Woinska, Michal Chodkiewicz, Sylwia Pawledzio, Krzysztof Wozniak

University of Warsaw, Warsaw, Poland

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Introduction to session

Ian Robinson, Christian Gutt

Molecular movies with X-ray photon correlation spectroscopy

Fivos Perakis

Physics Department, Stockholm University, Stockholm, Sweden

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Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal

Johannes Ihli¹, Yi-Yeoun Kim², Mark Levenstein², Yin Ning³, Klaus Wakonig¹, Mirko Holler¹, Steven Armes³, Ross Harder⁴, Ian Robinson⁵, Fiona Meldrum²

¹Paul Scherrer Institute, Villigen PSI, Switzerland; ²University of Leeds; ³University of Sheffield; ⁴Argonne National Laboratory; ⁵University College London

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Cateretê: The Coherent X-ray Scattering Beamline at the 4^th generation synchrotron facility SIRIUS

Florian Meneau, Aline R Passos, Paulo RAF Garcia, Paloma Vinaches, Lais B Manoel, Tiago A Kalile, João P Zerba, Gustavo LMP Rodrigues, Eduardo Miqueles, Giovanni Baraldi, Jean Polli, Bernd C Meyer, Sergio AL Luiz, Carla Polo

Brazilian Synchrotron Light Laboratory (LNLS), Brazilian Center for Research in Energy and Materials (CNPEM)

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Burning cups and donuts: what coherent X-rays can reveal about topological defects

Dmitry Karpov¹, Justin Llandro², Edwin Fohtung³

¹European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France; ²Tohoku University, Laboratory for Nanoelectronics and Spintronics, Sendai 980-8577, Japan; ³Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, NY 12180 Troy, USA

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Coherent diffraction imaging at space-group forbidden reflections

Guillaume Beutier¹, Joel Eymery², Maxime Dupraz^2,3, Marie-Ingrid Richard^2,3, Alexis Wartelle^1,3, Marc Verdier¹, Marc de Boissieu¹, Steven P. Collins⁴, Ewen Bellec³, Vincent Favre-Nicolin³, Steven Leake³

¹SIMaP, CNRS / Grenoble INP / Univ Grenoble Alpes, France; ²CEA, IRIG, France; ³ESRF, France; ⁴Diamond Light Source, United Kingdom

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Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging

Ian Robinson

University College, London, United Kingdom

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Introduction to session

Eugene Krissinel, Christian Bertram Hübschle

Symmetry database of International Tables online

Eli Kroumova¹, Gemma de la Flor Martin², Nicola J. Ashcroft³, Mois Ilia Aroyo⁴

¹eFaber Soluciones Inteligentes SL., Bilbao (Spain); ²Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe (Germany); ³Editorial Office, International Union of Crystallography, Chester (England); ⁴Departamento de Física, Universidad del País Vasco UPV/EHU, Bilbao (Spain)

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Macromolecular Model Building Over the Web

Victor S. Lamzin, Egor Sobolev, Philipp Heuser

EMBL, Hamburg, Germany

Live monitoring onsite, remote and unattended data collection on synchrotron MX beamlines

David Aragao, Elliot Nelson

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

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Introduction to invariant-based machine learning for periodic crystals

Vitaliy Kurlin, Jakob Ropers, Marco M Mosca, Olga Anosova

University of Liverpool, Liverpool, United Kingdom

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Solving Macromolecular Structures Online with CCP4

Ville Uski, Eugene Krissinel, Charles Ballard, Andrey Lebedev, Ronan Keegan

Science and Technology Facilities Council, Didcot, United Kingdom

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eSPC, an Online Data Analysis Platform for Molecular Biophysics

Maria m. Garcia Alai

EMBL, Hamburg, Germany

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The data universe of structural biology

Helen Berman^1,2

¹Rutgers University, United States of America; ²University of Southern California, United States of America

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Structure-guided design of next-generation malaria vaccine

Jean-Philippe Julien

The Hospital for Sick Children, Toronto, Canada

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Targeting COVID-19 Viral Enzymes in an Evolving Landscape of Publishing and Peer Review

James Fraser

UCSF, San Francisco, United States of America

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Poster session abstracts

Radomír Kužel

MyD88 TIR domain higher-order assembly interactions revealed by serial femtosecond crystallography

Susannah Holmes^1,10, Max T. B. Clabbers^2,10,11, Timothy W. Muusse³, Parimala R. Vajjhala³, Sara J. Thygesen³, Alpeshkumar K. Malde⁴, Dominic J. B. Hunter^3,5,6, Tristan I. Croll⁷, Leonie Flueckiger¹, Jeffrey D. Nanson³, Md. Habibur Rahaman³, Andrew Aquila⁸, Mark S. Hunter⁸, Mengning Liang⁸, Chun Hong Yoon⁸, Jingjing Zhao², Nadia A. Zatsepin¹, Brian Abbey¹, Emma Sierecki⁵, Yann Gambin⁵, Katryn J. Stacey^3,6,9, Connie Darmanin¹, Bostjan Kobe^3,6,9, Hongyi Xu², Thomas Ve⁴

¹Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; ²Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; ³School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; ⁴Institute for Glycomics, Griffith University, Southport, Queensland, Australia; ⁵EMBL Australia Node in Single Molecule Science, University of New South Wales, Kensington, New South Wales, Australia; ⁶Institute for Molecular Bioscience, The University of Queensland, Brisbane, Queensland, Australia; ⁷Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK; ⁸Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California, USA; ⁹Australian Infectious Diseases Research Centre, The University of Queensland, Brisbane, Queensland, Australia; ¹⁰These authors contributed equally: Susannah Holmes, Max T. B. Clabbers; ¹¹Present address: Department of Biological Chemistry, University of California Los Angeles, Los Angeles, California, USA

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Crystal structure of atypical ubiquitin ligase PCAF_N

Sachiko TOMA-FUKAI¹, Ryota HIBI², Takao NAGANUMA³, Mashito SAKAI³, Shinya SAIJO⁴, Nobutaka SHIMIZU⁴, Michihiro MATSUMOTO³, Toshiyuki SHIMIZU²

¹Nara Institute of Science and Technology; ²The University of Tokyo; ³National Center for Global Health and Medicine; ⁴High Energy Accelerator Research Organization (KEK)

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Structural characterization of seven-bladed beta-propeller lectin family from Photorhabdus laumondii

Eva Fujdiarova^1,2, Josef Houser^1,2, Filip Melicher², Michaela Wimmerová^1,2,3

¹National Centre for Biomolecular research, Masaryk University, Brno, Czech Republic; ²Central European Institute of Technology, Brno, Czech Republic; ³Department of Biochemistry, Faculty of Science, Masaryk University, Brno, Czech Republic

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Structural study of the inhibitory mechanism of tau recognition antibody to tau aggregation

Tomohiro Tsuchida¹, Takahiro Tsuchiya¹, Katsushiro Miyamoto¹, Shinji Takai¹, Teruo Ueno¹, Yoshihiko Fujioka¹, Yasuko In¹, Katsuhiko Minoura¹, Taizo Taniguchi², Koji Tomoo¹

¹Osaka Medical and Pharmaceutical University, Osaka, Japan; ²Pharmacrea Kobe, Hyogo, Japan

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Molecular-biology and structural study of Avian orthoreovirus non-structural proteins

Barbora Kaščáková¹, Zdenek Franta¹, Zdeno Gardian^1,2, Ivana Kutá Smatanová¹, Roman Tůma^1,3

¹University of South Bohemia in České Budějovice, České Budějovice, Czech Republic; ²Biology Centre CAS, Laboratory of electron Microscopy, Ceske Budejovice, Czech Republic; ³University of Leeds, School of Molecular and Cellular Biology, The Astbury Centre for Structural Molecular Biology, Leeds, UK

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Surface Layer Proteins of Lactobacillus acidophilus - A Story of SlpA and SlpX

Theo Sagmeister¹, Markus Eder¹, Christoph Grininger¹, Christoph Buhlheller¹, Đjenana Vejzović¹, Andela Đordić¹, Elisabeth Damisch¹, Claudia Millán², Isabel Usón³, Tea Pavkov-Keller^1,4,5

¹Institute of Molecular Biosciences, University of Graz, Austria; ²Structural Biology, Crystallographic Methods group at IBMB-CSIC, Barcelona; ³Structural Biology, ICREA at IBMB-CSIC, Barcelona; ⁴BioTechMed, Graz; ⁵Field of Excellence BioHealth, University of Graz, 8010 Graz, Austria

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Structural characterization of the PTG and PTG/PP1 complex

Marta Stefania Semrau^1,2, Graziano Lolli¹, Paola Storici², Gabriele Giachin³, Sonia Covaceuszach⁴

¹University of Trento, Department of Cellular, Computational and Integrative Biology (CIBIO), Trento, Italy.; ²Protein Facility, Elettra Sincrotrone Trieste S.C.p.A, Italy; ³University of Padova, Department of Chemical Sciences (DiSC), Padova, Italy; ⁴CNR – Institute of Crystallography, Trieste, Italy

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OrfG, a VirB8-like protein encoded by an integrative and conjugative element in S. thermophilus, has a trimeric architecture with intertwined subunits that may be involved in the Gram-positive Conj-T4SS.

Julien Cappele¹, Badreddine Douzi², Sandrine Mathiot¹, Nathalie Leblond-Bourget², Claude Didierjean¹, Frédérique Favier¹

¹CRM², Nancy, France; ²Université de Lorraine, INRAE, DynAMic, Nancy, France

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A solution-free crystal-mounting platform for native SAD

Jian Yu, Akira Shinoda, Koji Kato, Isao Tanaka, Toyoyuki Ose, Min Yao

Faculty of Advanced Life Science, Hokkaidou University, Sapporo, Japan

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Structural insights into the phlorotannin binding of EHEP and akuBGL for producing biofuel from brown algae

xiaomei sun¹, Yuxin Ye¹, Naofumi Sakurai¹, Koji Kato¹, Jian Yu¹, Keizo Yuasa², Akihiko Tsuji², Min Yao¹

¹Faculty of Advanced Life Science, Hokkaido university; ²Graduate School of Bioscience and Bioindustry, Tokushima University

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Structural studies of C-reactive Protein

Stacey Marie Collister, William Neale, Jamie Littlejohn, Trevor Greenhough, Annette Shrive

Keele University, Staffordshire, United Kingdom

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Structural studies of bacterial small alarmone hydrolases

Adriana Chrenková, Francesco Bisiak, Ditlev Egeskov Brodersen

Aarhus University, Aarhus, Denmark

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Investigation of possible tolerance mutations in a VapBC Toxin-Antitoxin system through structure determination

Maria Raadkjær Nielsen, Ditlev Egeskov Brodersen

Department of Molecular Biology and Genetics, Aarhus University, Gustav Wieds Vej 10, DK-8000, Aarhus C, Denmark

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Investigations on Vibrio cholerae sensory regulator ToxR

Nina Gubensäk, Gabriel E. Wagner, Evelyne Schrank, Fabio S. Falsone, Tamara Margot Ismael Berger, Joachim Reidl, Klaus Zangger, Tea Pavkov-Keller

University of Graz, Graz, Austria

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FAD-dependent oxidoreductase from Chaetomium thermophilum: Crystallographic fragment screening-based identification of putative substrates

Leona Švecová^1,2, Lars Henrik Østergaard³, Tereza Skálová¹, Tomáš Kovaľ¹, Jan Dohnálek¹

¹Institute of Biotechnology of the Czech Academy of Sciences, v.v.i., Průmyslová 595, 252 50 Vestec, Czech Republic; ²Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, 115 19 Prague 1, Czech Republic; ³Novozymes A/S, Biologiens Vej 2, 2800 Kgs. Lyngby, Denmark,

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Structure-assisted design of inhibitors of CA IX enzyme based on polyhedral boron compounds

Jiří Brynda^1,4, Michael Kugler^1,4, Jan Nekvinda², Josef Holub², Suzan El Anwar², Wiswanath Das³, Václav Šícha², Klára Pospíšilová¹, Milan Fábry⁴, Vlastimil Král⁴, Petr Pachl¹, Marián Hajdůch³, Bohumír Grüner², Pavlína Řezáčová^1,4

¹Institute of Organic Chemistry and Biochemistry AS CR, Praha, Czech Republic; ²Institute of Inorganic Chemistry of the Czech Academy of Sciences; ³Institute of Molecular and Translational Medicine; ⁴Institute of Molecular Genetics of the Czech Academy of Sciences

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Understanding the structural and functional aspects of a novel Mg²⁺-citrate-binding protein

Suraj Kumar Mandal, Shankar Prasad Kanaujia

Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, India, Guwahati, India

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MlaC represents a unique class of solute-binding proteins

Angshu Dutta, Shankar Prasad Kanaujia

Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati (IITG), Guwahati , India

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Evolutionary upgrade of stefins for secretion in parasites

Michal Buša¹, Zuzana Matoušková¹, Pavlína Řezáčová¹, Pavla Sojková-Bartošová², Martin Horn¹, Saša Štefanič³, Michael Mareš¹

¹Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, Prague, 166 10, Czechia; ²Institute of Parasitology, Biology Centre of Czech Academy of Sciences, Branišovská 1160/31, České Budějovice, 370 05, Czechia; ³Institute of Parasitology, University of Zurich, Winterthurerstrasse, Zurich, CH-8057, Switzerland

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Light-induced oligomerization of the transcription factor EL222

Aditya S. Chaudhari¹, Edel Cunill Semanat¹, Anne Martel², Bohdan Schneider¹, Gustavo Fuertes¹

¹Institute of Biotechnology CAS v.v.i., Vestec, Czech Republic; ²Institut Laue-Langevin, Grenoble, France

Poster session abstracts

Radomír Kužel

Structural analysis of transcription related complexes and operation of 200kV cryo-EM in KEK

Naruhiko Adachi, Masato Kawasaki, Toshio Moriya, Akira Shinoda, Yusuke Yamada, Toshiya Senda

High Energy Accelerator Research Organization (KEK), Ibaraki, Japan

SAMase of bacteriophage T3 inactivates E. coli’s methionine Sadenosyltransferase by forming hetero-polymers

Hadas Simon-Baram¹, Daniel Kleiner¹, Fannia Shmulevich¹, Raz Zarivach^1,2, Ran Zalk², Huayuan Tang³, Feng Ding³, Shimon Bershtein¹

¹Department of Life Sciences, Ben-Gurion University of the Negev, Beer-Sheva, Israel; ²Macromolecular Crystallography and Cryo-EM Research Center, The National Institute for Biotechnology in the Negev, Ben-Gurion University of the Negev, Beer-Sheva, Israel; ³3Department of Physics and Astronomy, Clemson University, Clemson, South Carolina, USA

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Reciprocal space refinement and map calculation for cryo-EM single particle structures

Keitaro Yamashita, Rangana Warshamanage, Garib N. Murshudov

MRC Laboratory of Molecular Biology, Cambridge, United Kingdom

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Cryo-EM structure of a functional monomeric Photosystem I from Thermosynechococcus elongatus reveals red chlorophyll cluster

Christoph Gerle¹, Orkun Coruh², Anna Frank³, Hideaki Tanaka², Akihiro Kawamoto², Eithar El-Mohsnawy⁴, Takayuki Kato², Keiichi Namba², Marc Nowaczyk³, Genji Kurisu²

¹Riken, Sayo, Japan; ²Osaka University, Japan; ³Ruhr Universität Bochum, Germany; ⁴Kafrelsheikh University, Egypt

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Structural Comparation of heterotrimer PCNA from Crenarchaeon Aeropyrum pernix by solution scattering, Cryo-EM, and Crystallography

Takahiro Yamauchi^1,2, Tsubasa Takemori³, Makiko Kikuchi⁴, Yasuhito Iizuka^1,3, Satoshi Ishikawa³, Masaru Tsunoda^1,3,4

¹Grad. Sch. of Life Sci. and Tech., Iryo Sosei Univ.; ²Dept. of Pharm., Fukushima Rosai Hosp.; ³Fac. of Pharm., Iryo Sosei Univ.; ⁴Grad. Sch. of Sci. and Eng., Iryo Sosei Univ.

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Structural analysis of a tetradecameric HSP100 chaperone by cryo-EM and SAXS

Hyunwoo Cho, Gyuhee Kim, Sangho Lee

SungKyunKwan University, Suwon, Korea, Republic of (South Korea)

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Developments in Advanced Handling, Storage, Transport, and Tracking of Cryo-EM Samples

Benjamin Apker, David Closs, Robert Thorne, Rich Jayne

MiTeGen LLC, Ithaca, United States of America

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Cryo-electron tomography study of detonation nanodiamonds hydrosols

Alexey A. Mikhutkin¹, Roman A. Kamyshinsky^1,2, Nikita M. Kuznetsov¹, Sergei N. Chvalun¹, Alexander L. Vasiliev^1,2

¹National Research Center «Kurchatov Institute», Moscow, Russian Federation; ²Shubnikov Institute of Crystallography of FSRC “Crystallography and Photonics” RAS, Moscow, Russian Federation

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Poster session abstracts

Radomír Kužel

New salts of levofloxacin with physiochemical, structural and biological Insights

Mayank Joshi¹, Indu Verma¹, Aakanksha Gulati², Susmita Rani³, Chesta Budhwar⁴, Kaisar Raza⁵, Arunika Mukhopadhaya², Angshuman Roy Choudhury¹

¹Department of Chemical Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Knowledge City, Manauli P. O. Mohali, Punjab, India-140306; ²Department of Biological Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Knowledge City, Manauli P. O. Mohali, Punjab, India-140306; ³MCM DAV College for Women, Sector 36, Chandigarh, U. T., India-160036; ⁴Department of Chemistry, Indian Institute of Technology, Jodhpur, N.H. 65, Karwar, Rajasthan, India-342037; ⁵Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Dist. Ajmer, Rajasthan, India-305817

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Pharmaceutical cocrystallization: polymorphs, salts and cocrystals

Angshuman Roy Choudhury¹, Maheswararao karanam¹, Mayank Joshi¹, Indu Verma¹, Aakanksha Gulati², Chesta Budhwar³, Sushmita Rani⁴, Aanchal Bhalla⁴, Pooja Garg⁵, Arunika Mukhopadhyay², Kaiser Raza⁶, Dev Sagarika⁴

¹Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Mohali, India; ²Department of Biological Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Manauli PO, Mohali. Punjab, India. 140306; ³Department of Chemistry, Indian Institute of Technology, Jodhpur, N.H. 65, Karwar, Rajasthan; ⁴MCM DAV College for Women, Sector 36, Chandigarh, Union Territory, India. 160036; ⁵Post Graduate Government College, Chandigarh, Union Territory, India. 160011; ⁶Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Dist. Ajmer, Rajasthan, India. 305817

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3D Electron diffraction for the discovery of new crystal forms of APIs

Arianna E. Lanza¹, Jason Potticary², Charlie Hall², Victoria Hamilton², Simon R. Hall², Gustavo Santiso-Quinones¹, Gunther Steinfeld¹, Eric Hovestreydt¹

¹ELDICO Scientific AG, 5234 Villigen, Switzerland; ²School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom

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Crystal growth and optical study of thalidomide

Mizuki Kira¹, Koichi Tsutao¹, Kun Zhang¹, Yukana Terasawa¹, Norio Shibata², Toru Asahi³

¹Waseda University, Shinjuku-ku, Japan; ²Graduate School of Engineering, Nagoya Institute of Technology, Nagoya, Japan.; ³Research Organization for Nano and Life Innovation, Waseda University, Shinjuku-ku, Japan

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Syntesis and charachterization of metallo-drugs with potential use for overweight treatment

Richard Fernando DVries, Stephanny Villamizar-Delgado, Octavio Piñeros, Javier Ellena

Universidad Santiago de Cali, Cali, Colombia

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Effect of grinding procedures on the ritonavir-lopinavir system

Lucas B. M. Pinheiro¹, Elizabeth Culbertson², Gabriel L. B. de Araujo³, Simon Billinge², Fabio Furlan Ferreira^1,4

¹Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Santo André, Brazil; ²Columbia University, New York, USA; ³University of São Paulo, São Paulo, SP, Brazil; ⁴Nanomedicine Research Unit (NANOMED), Federal University of ABC (UFABC), Santo André, SP, Brazil

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Chaperone Compounds for Co-crystallization of Organics

Fabian Rami¹, Tobias Stuerzer², Clemens Richert¹, Martin Adam²

¹Universität Stuttgart, Institut für Organische Chemie, Stuttgart, Germany; ²Bruker AXS GmbH, Karlsruhe, Germany

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The "Molecular Grabber" method: Development of another crystalline sponge New idea for structure analysis of compounds using protein

Takashi Matsumoto¹, Akihito Yamano¹, Ryosuke Nakashima², Kunihiko Nishino²

¹Rigaku Corporation; ²Institute of Scientific and Industrial Research, Osaka University

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An unexpected and unusually complex Co-Mefenamate with nine octahedrally coordinated crystallographically independent cobalt atoms obtained at room temperature

Graciela C. Díaz de Delgado¹, Manuel E. Vivas-Arellano¹, Robert A. Toro Hernández², José Antonio Henao Martínez², José Miguel Delgado Quiñones¹

¹Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela; ²Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia

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Nitroxide with diphenylphosphino moiety: synthesis, supramolecular structure, biology and catalysis

Attila Csaba Benyei¹, Mostafa Isbera², Balázs Bognár², Ferenc Gallyas^3,4,6, József Jekő⁵, Tamás Kálai²

¹University of Debrecen Department of Pharmaceutical Chemistry; ²University of Pécs Institute of Organic and Medicinal Chemistry; ³University of Pécs Department of Biochemistry and Medical Chemistry; ⁴HAS-UP Nuclear-Mitochondrial Interactions Research Group Budapest; ⁵University of Nyíregyháza Department of Chemistry; ⁶University of Pécs János Szentágothai Research Center

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New forms of pharmaceutical co-crystals of gefitinib with resorcinol

Parimaladevi Palanisamy

University of Limerick, Castletroy, Ireland

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Study in the Solid State, Framework Energy and Crystal Structure by X-Ray Diffraction Techniques of Cetirizine and Levocetirizine Dihydrochloride Used as an Antihistamines

Angie Paola Tamayo Carreño, Robert Antonio Toro Hernández, José Antonio Henao Martínez

Grupo de Investigación en Química Estructural, Universidad Industrial de Santander, Bucaramanga, Colombia

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Influence of guest lattice solvents on nanomechanical properties of pharmaceutical crystalline solids

Subhrajyoti Bhandary^1,2, Pradip Kumar Mondal², S. R. N. Kiran Mangalampalli³, Upadrasta Ramamurty⁴, Deepak Chopra²

¹Department Of Chemistry, Ghent University, Belgium; ²Department Of Chemistry, INDIAN INSTITUTE OF SCIENCE EDUCATION BHOPAL, India; ³Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, India; ⁴School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore

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Photoswitchable dismantlers of biomaterials made of amyloid fibrils.

Przemyslaw Kozminski¹, Krzysztof Lyczko¹, Zuzana Bednarikova², Zuzana Gazova², Imola Wilhelm³, Istvan Krizbai³, Grzegorz Wieczorek⁴, Dorota Niedzialek⁴

¹Institute of Nuclear Chemistry and Technology, Warsaw, Poland; ²Institute of Experimental Physics, Slovak Academy of Sciences, Kosice, Slovakia; ³nstitute of Biophysics, Biological Research Center, Hungarian Academy of Sciences, Szeged, Hungary; ⁴Institute of Biochemistry and Biophysics Polish Academy of Sciences, Warsaw, Poland

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Poster session abstracts

Radomír Kužel

Importance of Polymorphism in Improving the Potency of Bioactive Molecules

ANIL KUMAR, Jyoti Chauhan, Kshatresh Dutta Dubey, Subhabrata Sen, Parthapratim Munshi*

Shiv Nadar University, Greater Noida, India

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Tunable temperature of reversible phase transitions in a series of heterometallic carboxylate complexes with CaZn₂-backbone

Stanislav Nikolaevich Melnikov, Stanislav Alexandrovich Nikolaevskii, Mikhail Alexandrovich Kiskin, Igor Leonidovich Eremenko

IGIC RAS, Moscow, Russian Federation

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Structural analysis, Ferroelectric and dielectric properties of single component organic multifunctional materials

REKHA KUMARI, T. N. Guru Row

INDIAN INSTITUTE OF SCIENCE, Bangalore, India

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Stacking differences and similarities between a new and two old lapachol polymorphs

Natasha Di Benedetto¹, Miguel Ángel Martínez-Cabrera², Mario Alberto Macías³, Javier Enrique Barúa⁴, Leopoldo Suescun¹

¹Cryssmat-Lab, DETEMA, Facultad de Química, Universidad de la República, Av. Gral Flores 2124, Montevideo 11800, Uruguay; ²Universidad Nacional de Asunción, Facultad de Ciencias Exactas y Naturales, Departamento de Biología, Área Química Orgánica de Productos Naturales-LAREV, San Lorenzo Campus-UNA, Paraguay; ³Department of Chemistry, Universidad de los Andes, Cra. 1 N° 18A-12, 111711, Bogotá, Colombia; ⁴Universidad Nacional de Asunción, Facultad de Ciencias Químicas, San Lorenzo Campus-UNA, Paraguay

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Synthesis & crystallographic, spectroscopic and computational characterization of O-R substituents effects on the torsional angle of 3,3',4,4' substituted biphenyls

Nahir Vadra¹, Leonardo D. Slep¹, Veronica E. Manzano¹, Emilia B. Halac², Ricardo F. Baggio², Sebastian A. Suarez¹, Fabio D. Cukiernik¹

¹University of Buenos Aires, CABA, Argentine; ²National Atomic Energy Commission, Argentine

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A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam

Justyna Śniechowska, Piotr Paluch, Marta K. Dudek

Center of Molecular and Macromolecular Studies, Polish Academy of Sciences, Lodz, Poland

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The phenomenon of polymorphism within the stereoatomic model of crystal structures

Anton V. Savchenkov, Viktor N. Serezhkin

Samara National Research University, Samara, Russian Federation

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Crystal and molecular structures of small-molecule solids solved with the free-distribution software PSSP and WinPSSP

Silvina Pagola¹, Alekos Polymeros², Nikolaous Kourkoumelis²

¹Old Dominion University, Williamsburg, United States of America; ²University of Ioannina, Ioannina, Greece

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Influence of the Lewis basicity hardness of recrystallization solvents on the coordination sphere of the complex [Co(3,5-dinitrobenzoate-O,O’)₂].

Andrés Felipe Pérez, Daniela Fonseca, John Jady Hurtado, Mario Alberto Macías

Universidad de los Andes, Bogota, Colombia

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Determination of the crystal structure of magnesium stearate hydrate using micrometre size single crystals

Toms Rekis¹, Mikkel Herzberg¹, Anders Støttrup Larsen¹, Ana Gonzalez², Jukka Rantanen¹, Anders Østergaard Madsen¹

¹Department of Pharmacy, University of Copenhagen, Universitetsparken 2, 2100 København Ø, Denmark; ²MAX IV Laboratory, Lund University, PO Box 118, SE-221 00 Lund, Sweden

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Poster session abstracts

Radomír Kužel

How flexible is the water molecule structure? Cambridge Structural Database and ab initio calculations study.

Milan R. Milovanović¹, Jelena M. Živković¹, Dragan B. Ninković¹, Ivana M. Stanković², Snežana D. Zarić^3,4

¹Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, 11000, Serbia; ²Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia; ³Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, Belgrade, 11000, Serbia; ⁴Texas A&M University at Qatar, Education City, PO Box 23874, Doha, Qatar

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Crystallographic and Computational Electron Density of d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Yuji Takiguchi, Takashiro Akitsu

Tokyo University of Science, Shinjuku-ku, Japan

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EVIDENCE OF STRONG HYDROGEN BONDING IN CRYSTAL STRUCTURES OF TRANSITION METAL COMPLEXES

Danijela S. Kretić, Dušan Ž. Veljković, Snežana D. Zarić

Faculty of Chemistry, University of Belgrade, Belgrade, Serbia

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Computational analysis of intermolecular interactions in a crystal with structural phase transitions

Daisuke Takagi¹, Toru Asahi^1,2, Takuya Taniguchi³

¹Graduate School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, Japan; ²Research Organization for Nano & Life Innovation, Waseda University, 513 Waseda-tsurumakicho, Shinjuku-ku, Tokyo, Japan; ³Center for Data Science, Waseda University, 1-6-1 Nishi-waseda, Shinjuku-ku, Tokyo, Japan

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The benefit and challenges of non-spherical refinements – NoSpherA2

Florian Kleemiss¹, Simon Grabowsky², Oleg V. Dolomanov³, Horst Puschmann³, Michael Bodensteiner¹

¹University of Regensburg, Department for Chemistry and Pharmacy, Universitätsstraße 31, 93053 Regensburg, Germany; ²University of Bern, Department of Chemistry, Biochemistry and Pharmacy, Freiestrasse 3, 3012 Bern, Switzerland; ³OlexSys Ltd., Chemistry Department, Durham University, DH1 3LE, United Kingdom

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Charge density distribution of API in crystals and ligand-receptor complexes

Alexander A. Korlyukov¹, Anna V. Vologzhanina¹, Adam I. Stash¹, Krzystof Wozniak²

¹A. N. Nesmeyanov Institute of Organoelement Compounds, RAS, 28 Vavilova str, 119991 Moscow, Russia; ²Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02089 Warsaw, Poland

Intermolecular interaction analysis from SCXRD and their relationship with observed properties in potential pharmaceuticals

Natalia Alvarez¹, Antonio José Costa-Filho², Javier Ellena³, Gianella Facchin¹

¹Facultad de Química, Universidad de la República, Montevideo, Uruguay; ²Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, SP, Brazil; ³Instituto de Física de São Carlos, Universidade de São Paulo, SP, Brazil

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Three-Dimensional topological analysis of the experimental and theoretical electron density of a 5-Fluorocytosine/Isoniazid cocrystal

Adilson Barros Wanderley¹, Juan Carlos Tenorio², Ihosvany Camps³, Christian W. Lehmann⁴, Javier Ellena¹

¹Instituto de Física de São Carlos - USP, C.P. 369, 13560-970, São Carlos, SP, Brazil,; ²Instituto de Química, Universidade Estadual de Campinas - Unicamp, CEP 13083-970, Campinas, SP, Brazil; ³Departamento de Física, ICEx/UNIFAL-MG, Alfenas, MG, 37133-840, Brazil,; ⁴Max-Planck-Institut für Kohlenforschung, 45470, Mülheim a.d Ruhr, Germany.

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Quantum crystallography, spectroscopic methods, and hot stage microscopy in the study of chromic multicomponent materials

Marlena Gryl, Marcin Kozieł, Klaudia Nowakowska, Katarzyna Ostrowska

Jagiellonian University in Kraków, Kraków, Poland

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QM/MM-based charge density analysis of protein-ligand complexes: Towards medicinal chemistry and drug design perspective

Saravanan Kandasamy^1,2,3

¹Faculty of Chemistry, University of Warsaw, Warsaw, Poland; ²Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India; ³Department of Physics, Periyar University, Salem, India

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Experimental and theoretical charge density study of two tetranuclear transition metal clusters with single molecule magnet properties

Sofie Stampe Leiszner¹, Emil Damgaard-Møller¹, Lennard Krause¹, Khetpakorn Chakarawet², Jeffrey R. Long³, Jacob Overgaard¹

¹Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark; ²Department of Chemistry, University California, Berkeley, Berkeley, California 94720, United States; ³Department of Chemistry and Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

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Understanding the Proton Tautomerism Mechanism in Organic Molecular Ferroelectrics: Insights from Quantum Crystallography

Parthapratim Munshi, Sanjay Dutta, Anil Kumar

Department of Chemistry, School of Natural Science, Shiv Nadar University, Tehsil Dadri, Uttar Pradesh- 201314, India

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Charge Density Studies of in-situ Crystallized Liquids with Hirshfeld Atom Refinement, Invariom-Model and Multipole-Model

Michael Peter Patzer

Max-Planck-Institut für Kohlenforschung, Ratingen, Germany

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Poster session abstracts

Radomír Kužel

Ptychographically-assisted X-ray fluorescence nanotomography for characterization of complex materials

Dmitry Karpov¹, Mirko Holler², Dario Ferreira Sanchez², Ana Diaz²

¹European Synchrotron Radiation Facility, 71 Avenue des Martyrs, Grenoble, France; ²Paul Scherrer Institut, Forschungsstrasse 111, Villigen, Switzerland

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Coherent X-ray imaging at ID16A: status and plans

Dmitry Karpov¹, Federico Monaco¹, Sylvain Bohic^1,2, Murielle Salome¹, Vincent Favre-Nicolin¹, Alexandra Teodora Joita Pacureanu¹, Peter Cloetens¹

¹European Synchrotron Radiation Facility, 71 Avenue des Martyrs, Grenoble, France; ²Inserm UA7 STROBE, Universite Grenoble Alpes, 71 Avenue des Martyrs, Grenoble, France

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Toward dynamic ptychography using a spatiotemporal overlap constraint

Gerard Neale Hinsley¹, Grant van Riessen¹, Cameron M Kewish^1,2

¹La Trobe University, Melbourne, Australia; ²ANSTO Australian Synchrotron, Claytion, Australia

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Coherent X-ray diffraction imaging to investigate structure and morphological evolution of calcium carbonate microparticles

Daniyal Younas¹, Fredrik Kristoffer Mürer¹, Seniz Ucar², Yuriy Chushkin³, Federico Zontone³, Alain Gibaud⁴, Dag Werner Breiby¹, Basab Chattopadhyay¹

¹PoreLab, Department of Physics, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, 7491 Trondheim, Norway; ²Department of Chemical Engineering, Norwegian University of Science and Technology, Trondheim, Norway; ³ESRF, The European Synchrotron, Grenoble, France; ⁴LUNAM, IMMM, UMR 6283 CNRS, Faculté des Sciences, Le Mans Université, 72085 Le Mans, France

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Super-resolution X-ray holography

Jakob Soltau, Malte Vassholz, Markus Osterhoff, Tim Salditt

Georg-August-Universitaet Goettingen, Goettingen, Germany

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Diffraction imaging and tomography investigations on the hydration of gypsum plaster

Michela La Bella^1,2, Rogier Besselink², Alexander E. S. Van Driessche², Jonathan P. Wright¹, Carlotta Giacobbe¹, Alejandro Fernandez-Martinez²

¹European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, 38040 Grenoble , France; ²Institut de science de la Terre, Université Grenoble Alpes, 1381 Rue de la Piscine, 38610 Gières, France

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Grazing-incidence small angle X-ray photoncorrelation spectroscopy: limitations and opportunities

Christopher Reiner Greve¹, Meike Kuhn¹, Fabian Eller¹, Michael Andreas Buchhorn¹, Kumar Dinesh², Alexander Hexemer², Guillaume Freychet³, Lutz Wiegart³, Eva M. Herzig¹

¹Herzig Group - Structure Formation & Dynamics, University Bayreuth, Bayreuth, Germany; ²Center for Advanced Mathematics for Energy Research Applications (CAMERA), Lawrence Berkeley National Laboratory, USA; ³3National Synchrotron Light Source II, Brookhaven National Laboratory, USA

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Development and improvement of Bragg coherent diffraction imaging for expanding observable particle-size range

Norihiro Oshime¹, Kenji Ohwada¹, Kento Sugawara¹, Tetsuro Ueno¹, Akihiko Machida¹, Kenji Ishii¹, Hidenori Toyokawa^1,2, Yoshihiro Kuroiwa³

¹Synchrotron Radiation Research Center, Kansai Photon Science Institute, Quantum Beam Science Research Directorate, National Institutes for Quantum and Radiological Science and Technology (QST), SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan; ²Japan Synchrotron Radiation Research Institute, Kouto 1-1-1, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan; ³Graduate School of Advanced Science and Engineering, Hiroshima University, Higashihiroshima, Hiroshima, 739-8526, Japan

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Wavefield Characterisation of MHz XFEL Pulses

Trey Wilson Guest^1,2, Brian Abbey¹, Adrian Mancuso^1,2, David Paganin³, Richard Bean², Grant van Riessen¹

¹La Trobe Institute for Molecular Sciences, La Trobe University, Victoria 3086, Australia.; ²European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg, Germany; ³School of Physics, Monash University, Victoria 3800, Australia

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Ptychographic image reconstruction using total variation regularization

Ricarda Nebling, Iacopo Mochi, Hyun-su Kim, Atoosa Dejkameh, Tao Shen, Manuel Guizar-Sicairos, Yasin Ekinci

Paul Scherrer Institut, Villigen PSI, Switzerland

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