Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 02:54:58am CET

 
Filter by Area or Type of Session 
Only Sessions at Date / Time 
 
 
Session Overview
Date: Monday, 16/Aug/2021
9:00am - 9:50amKN-7: Electron crystallography of molecular crystals
Location: Terrace 2A
Session Chair: Václav Petříček

Lukáš Palatinus

 

Electron crystallography of molecular crystal

Lukáš Palatinus

Institute of Physics of the CAS, Prague, Czech Republic

 
9:00am - 9:50amKN-8: Order and disorder in metal-ion battery materials
Location: Terrace 2B
Session Chair: Radovan Cerny

 Artem Abakumov

 

Order and disorder in metal-ion battery materials

Artem Abakumov

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

 
9:00am - 9:50amKN-9: Crystalline sponge, metal-organic assembles
Location: Club A
Session Chair: Masaki Kawano

Makoto Fujita

 

Crystalline Sponge Method: Recent Updates and Applications

Makoto Fujita

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

 
9:50am - 10:20amMorning break 2: Exhibition, posters, coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-17: Automation in bio-crystallography: tools, perspectives and applications
Location: Club A
Session Chair: Santosh Panjikar
Session Chair: Melanie Vollmar

Invited: Katherine McAuley (UK)Jose Marquez (France)

 
10:20am - 10:25am

Introduction to session

Santosh Panjikar, Melanie Vollmar



10:25am - 10:55am

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

Jose Antonio Marquez

European Molecular Biology Laboratory, Grenoble, France



10:55am - 11:25am

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



11:25am - 11:45am

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

Yusuke Yamada1,2, Akira Shinoda1, Naohiro Matsugaki1,2, Masahide Hikita1,2, Masahiko Hiraki2,3, Toshiya Senda1,2

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



11:45am - 12:05pm

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



12:05pm - 12:25pm

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



12:25pm - 12:45pm

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

 
10:20am - 12:45pmMS-18a: Phase transitions in complex materials (structure and magnetism) I
Location: Terrace 2B
Session Chair: Yuichi Shimakawa
Session Chair: Alexandra Gibbs

Invited: Midori Amano Patino (Japan), Patrick Woodward (USA)

 
10:20am - 10:25am

Introduction to session

Yuichi Shimakawa, Alexandra Gibbs



10:25am - 10:55am

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



10:55am - 11:25am

Complex A-site magnetism in quadruple perovskite materials

Midori Amano Patino1, Fabio Denis Romero1,2, Masato Goto1, Takashi Saito3, Fabio Orlandi4, Pascal Manuel4, Attila Szabo4,5, 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



11:25am - 11:45am

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



11:45am - 12:05pm

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

Aleksandra Krajewska1,2, Tomohiro Takayama2,3, Alexander Yaresko2, Jürgen Nuss2, Alexandra Gibbs1,2,4, Sebastian Bette2, Hidenori Takagi2,3,5

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



12:05pm - 12:25pm

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



12:25pm - 12:45pm

Correlated disorder-to-order crossover in the local structure of KxFe2-ySe2-zSz 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

 
10:20am - 12:45pmMS-19: Crystal structures of pharmaceutical and organic compounds from electron diffraction
Location: Terrace 2A
Session Chair: Ute Kolb
Session Chair: Petr Brazda

Invited: Enrico Mugnaioli (Italy)Brent Nannega (USA)

 
10:20am - 10:25am

Introduction to session

Ute Kolb, Petr Brázda



10:25am - 10:55am

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

Brent Nannenga

Arizona State University, Tempe, United States of America



10:55am - 11:25am

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



11:25am - 11:45am

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

Sergi Plana Ruiz1,2, Yasar Krysiak3, Joaquim Portillo Serra4, Edith Alig5, Sònia Estradé1, Francesca Peiró1, Ute Kolb2,6

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



11:45am - 12:05pm

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



12:05pm - 12:25pm

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

Taimin Yang, Hongyi Xu, Xiaodong Zou

Stockholm University, Stockholm, Sweden



12:25pm - 12:45pm

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

 
10:20am - 12:45pmMS-20: Dynamic frameworks
Location: Club C
Session Chair: Christopher SUMBY
Session Chair: Michael John Zaworotko

Invited: Hoi Ri Moon (Republic of Korea), Yao Chen (China)

 
10:20am - 10:25am

Introduction to session

Christopher Sumby, Michael John Zaworotko



10:25am - 10:55am

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)



10:55am - 11:25am

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

Yao Chen

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



11:25am - 11:45am

Dynamic frameworks: the role of non-covalent interactions

Susan Ann Bourne

University of Cape Town, Cape Town, South Africa



11:45am - 12:05pm

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



12:05pm - 12:25pm

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



12:25pm - 12:45pm

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

 
10:20am - 12:45pmMS-21: Structure, modeling and properties of quasicrystals
Location: Club B
Session Chair: Michael Engel
Session Chair: Cesar Baban Pay Gómez

Invited: Tsunemoto Yamada (Japan), Priya Subramanian (UK)

 
10:20am - 10:25am

Introduction to session

Michael Engel, Cesar Baban Pay Gómez



10:25am - 10:55am

Atomic structures of Tsai-type icosahedral quasicrystals and approximants

Tsunetomo Yamada

Tokyo University of Science, Tokyo, Japan



10:55am - 11:25am

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



11:25am - 11:45am

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



11:45am - 12:05pm

Beyond Golay-Rudin-Shapiro

Shelomo Izhaq Ben-Abraham

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



12:05pm - 12:25pm

Molecular dynamics simulation of complex alloy structures

JungWen Yeh1, Kouji Tomita2, Yuuta Imanari2, Masaya Uchida1,3

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



12:25pm - 12:45pm

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

 
10:20am - 12:45pmMS-22: Methods and software developments for magnetic-structure analysis
Location: 223-4
Session Chair: J. Manuel Perez-Mato

Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic)

 
10:20am - 10:25am

Introduction to session

Juan Manuel Perez-Mato



10:25am - 10:55am

Jana2020 - Magnetic option

Václav Petříček, Margarida Henriques, Michal Dušek

Institute of Physics, ASCR, Praha, Czech Republic



10:55am - 11:25am

Developments in FullProf for magnetic structures determination in superspace

Juan Rodriguez-Carvajal

Institut Laue-Langevin, Grenoble, France



11:25am - 11:45am

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



11:45am - 12:05pm

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



12:05pm - 12:25pm

Magnetic x-ray standing waves

Michał Kamiński, Heiko Schulz-Ritter, Martin Tolkiehn

Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany



12:25pm - 12:45pm

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

 
10:20am - 12:45pmMS-23: Ptychography: present and near future
Location: Club D
Session Chair: Manuel Guizar Sicairos
Session Chair: Julio Cesar da Silva

Invited: Chris Jacobsen (USA), Julian Reinhardt (USA)

 
10:20am - 10:25am

Introduction to session

Manuel Guizar Sicairos, Julio Cesar da Silva



10:25am - 10:55am

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

Chris Jacobsen

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



10:55am - 11:25am

Collaborative software solutions and data standards for ptychographic Imaging

Juliane Reinhardt1, Dylan McReynolds1, Harinarayan Krishnan1,2, 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



11:25am - 11:45am

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



11:45am - 12:05pm

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



12:05pm - 12:25pm

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



12:25pm - 12:45pm

Coupled ptychography and tomography reconstruction of experimental data

Maik Kahnt1,2, Johannes Becher3, Dennis Brückner1,2, Yakub Fam3, Thomas L. Sheppard3,4, Tobias Weissenberger5, Felix Wittwer1,2, Jan-Dierk Grunwaldt3,4, Wilhelm Schwieger5, Christian G. Schroer1,2

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

 
10:20am - 12:45pmMS-24: Data-driven discovery in crystallography
Location: Club H
Session Chair: Olivier C. Gagné
Session Chair: Anton Oliynyk

Invited: Wenhao Sun (USA), Aria Mansouri Tehrani (Switzerland)

 
10:20am - 10:25am

Introduction to session

Olivier C. Gagné, Anton Oliynyk



10:25am - 10:55am

Unsupervised Knowledge Discovery in ‘Big’ Materials Data

Wenhao Sun

University of Michigan, Ann Arbor, United States of America



10:55am - 11:25am

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



11:25am - 11:45am

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

Julia Dshemuchadse1,2, Pablo F. Damasceno1,3, Carolyn L. Phillips4, Sharon C. Glotzer1, Michael Engel1,5

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



11:45am - 12:05pm

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



12:05pm - 12:25pm

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



12:25pm - 12:45pm

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

 
10:20am - 12:45pmSF-2: Software Fayre 2
Location: 221-2
Session Chair: Martin Lutz
 
10:20am - 11:05am

Using next generation ab initio models with AMPLE

Adam James Simpkin

University of Liverpool, Liverpool, United Kingdom



11:05am - 11:50am

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



11:50am - 12:35pm

SIMBAD: Sequence independent MR

Adam James Simpkin

University of Liverpool, Liverpool, United Kingdom

 
12:45pm - 2:45pmLunch 2: Exhibition, posters, lunches
Location: Exhibition and poster area
12:45pm - 2:45pmMeeting ECA1: ECA Council Meeting
Location: Club H
Session Chair: Udo Heinemann
Session Chair: Arie van der Lee

ECA council meeting 1

1:30pm - 2:00pmCS-2: Commercial session: Xenocs
Location: Terrace 2A
Session Chair: Jerome Boutant
Session Chair: Milan Dopita

30 min company presentation

2:00pm - 2:30pmCS-3: Why Spot-Cap® is the best option for protein purification (Chromotek)
Location: Terrace 2A
Session Chair: Milan Dopita

30 min company presentation

2:45pm - 5:10pmMS-25: Structural biology against coronavirus/covid-1
Location: Club A
Session Chair: Sarah EJ Bowman
Session Chair: Lu Zhang
Session Chair: Gianluca Santoni

Invited: Xuhui Huang (China)

 
2:45pm - 2:50pm

Introduction to session

Sarah Bowman, Lu Zhang, Gianluca Santoni



2:50pm - 3:20pm

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)



3:20pm - 3:40pm

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

Babak Andi1,3, Dale F. Kreitler1, Desigan Kumaran2,3, Alexei S. Soares1, Jantana Keereetaweep2, Jean Jakoncic1, Wuxian Shi1, Martin R. Fuchs1, John Shanklin2, Sean McSweeney1,2,3

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



3:40pm - 4:00pm

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



4:00pm - 4:20pm

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

Daren Fearon1,2, Alice Douangamath1,2, Ailsa Powell1,2, Alex Dias1,2, Anthony Aimon1,2, Jose Brandao-Neto1,2, Louise Dunnett1,2, Rachael Skyner1,2, Tyler Gorrie-Stone1,2, Warren Thompson1,2, Frank von Delft1,2,3,4

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



4:20pm - 4:40pm

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



4:40pm - 5:00pm

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 Betzel1,4

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.

 
2:45pm - 5:10pmMS-26: Solution scattering and combined techniques for biological systems, including component dynamics
Location: Club B
Session Chair: Frank Gabel
Session Chair: Masaaki Sugiyama

Invited: Mitsunori Ikeguchi (Japan), Anne Martel (France)

 
2:45pm - 2:50pm

Introduction to session

Frank Gabel, Masaaki Sugiyama



2:50pm - 3:20pm

Motion of a Membrane Enzyme as Seen by SANS

Waqas Javed1,2,3, 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



3:20pm - 3:50pm

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

Mitsunori Ikeguchi1,2

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



3:50pm - 4:10pm

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



4:10pm - 4:30pm

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



4:30pm - 4:50pm

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

Tomohide Saio1, Hiroshi Nakagawa2, Soya Hiramatsu3, Mizue Asada4, Honoka Kawamukai1,3, Toshikazu Nakamura4, Koichiro Ishimori3,5

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



4:50pm - 5:10pm

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

Yunyun Gao1,2, 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

 
2:45pm - 5:10pmMS-27: New trends in pharmaceutical materials
Location: Club D
Session Chair: Nikoletta B. Bathori
Session Chair: Laszlo Fabian

Invited: Tonglei Li (USA), Doris Braun (Austria)

 
2:45pm - 2:50pm

Introduction to session

Nikoletta B. Bathori, Laszlo Fabian



2:50pm - 3:20pm

Troublesome hydrates of alkaloids

Doris E. Braun

University of Innsbruck, Innsbruck, Austria



3:20pm - 3:50pm

Kinetic Retraction at the Onset of Concomitant Crystallization

Tonglei Li

Purdue University, West Lafayette, United States of America



3:50pm - 4:10pm

“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



4:10pm - 4:30pm

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



4:30pm - 4:50pm

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

Alice Brink

University of the Free State, Bloemfontein, South Africa



4:50pm - 5:10pm

Absolute configuration directly determined from 3D electron diffraction data

Paul Benjamin Klar1, Petr Brázda1, Yasar Krysiak1,2, Mariana Klementová1, Lukas Palatinus1

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

 
2:45pm - 5:10pmMS-28: Theory and practice of supramolecular synthons in crystal engineering
Location: Club C
Session Chair: Seiji Tsuzuki
Session Chair: Alessia Bacchi

Invited: Jindrich Fanfrlik (Czech Republic), Berta Gomez-Lor (Spain)

 
2:45pm - 2:50pm

Introduction to session

Seiji Tsuzuki, Alessia Bacchi



2:50pm - 3:20pm

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



3:20pm - 3:50pm

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



3:50pm - 4:10pm

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



4:10pm - 4:30pm

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



4:30pm - 4:50pm

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



4:50pm - 5:10pm

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

 
2:45pm - 5:10pmMS-29: Texture, strain and structure in metals and ceramics
Location: 223-4
Session Chair: David Rafaja

Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic)

 
2:45pm - 2:50pm

Introduction to session

David Rafaja



2:50pm - 3:20pm

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



3:20pm - 3:50pm

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



3:50pm - 4:10pm

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



4:10pm - 4:30pm

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



4:30pm - 4:50pm

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



4:50pm - 5:10pm

Superhardness in boron carbide through nanostructuration

Fernando Igoa1,2, Simon Delacroix1,2, 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.

 
2:45pm - 5:10pmMS-30: Magnetic structures of novel and functional materials
Location: Club H
Session Chair: Virginie Simonet
Session Chair: Václav Petříček

Invited: Wei Tian (USA)Jonathan White (Switzerland)

 
2:45pm - 2:50pm

Introduction to session

Virginie Simonet, Václav Petříček



2:50pm - 3:20pm

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



3:20pm - 3:50pm

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

Jonathan White

Paul Scherrer Institute, Villigen, Switzerland



3:50pm - 4:10pm

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

Javier H. Lohr1, Ana L. Larralde2, Javier Curiale3,4, Rodolfo D. Sánchez3,4, 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



4:10pm - 4:30pm

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



4:30pm - 4:50pm

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



4:50pm - 5:10pm

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

 
2:45pm - 5:10pmMS-31: Recent advances in instrumentation
Location: Terrace 2B
Session Chair: Ehrenfried Zschech
Session Chair: Michele Cianci

Invited: Wenbing Yun (USA), Andrew Thomson (France)

 
2:45pm - 2:50pm

Introduction to session

Ehrenfried Zschech, Michele Cianci



2:50pm - 3:20pm

Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL

Andrew Thompson

Synchrotron SOLEIL, St Aubin, France



3:20pm - 3:40pm

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

Selina Lea Sophie Storm1,2, Danny Axford1, Robin Leslie Owen1

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



3:40pm - 4:00pm

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



4:00pm - 4:20pm

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

Andreas Eich1,2, Karen Friese1, Micha Hölzle1, Yixi Su3, Thomas Müller3, Vladimir Hutanu2,3, Muni Kishore Babu Poli2,3, Robert Georgii4,5, Lukas Beddrich4,5, Martin Meven2,3, 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



4:20pm - 4:40pm

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

Julius Hållstedt, Emil Espes, Anasuya Adibhatla

Excillum, Kista, Sweden



4:40pm - 5:10pm

Holistically Optimized Laboratory XAS Systems

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

Sigray, Inc., concord, United States of America

 
2:45pm - 5:10pmMS-32: Recent advances in electron crystallography techniques
Location: Terrace 2A
Session Chair: Jim Ciston
Session Chair: Mauro Gemmi

Invited: Hongyj Xu (Sweden), Emanuela Liberti (UK)

 
2:45pm - 2:50pm

Introduction to session

Jim Ciston, Mauro Gemmi



2:50pm - 3:20pm

Quantitative electron ptychography for simultaneous light and heavy elements atom counting

Emanuela Liberti1,2, Arthur N. Moya1, Kevin P. Treder1, Colum M. O'Leary1, Judy S. Kim1,2,3, Peter D. Nellist1, Angus I. Kirkland1,2,3

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



3:20pm - 3:50pm

Structure Determination of Biomolecules by 3D Electron Diffraction

Hongyi Xu, Xiaodong Zou

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



3:50pm - 4:10pm

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



4:10pm - 4:30pm

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



4:30pm - 4:50pm

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

Weilun Li1, Bryan D. Esser1, Anchal Yadav2, Alison M. Funston2,3, S. D. Findlay4, Changlin Zheng5,6, Joanne Etheridge1,5

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



4:50pm - 5:10pm

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

 
2:45pm - 5:10pmSMS-2: Exemplary practice in chemical, biological and materials database archiving
Location: 221-2
Session Chair: Suzanna Ward
Session Chair: Genji Kurisu

Invited: Ian Bruno (UK), Stephen Burley (USA)

 
2:45pm - 2:50pm

Introduction to session

Suzanna Ward, Genji Kurisu



2:50pm - 3:20pm

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



3:20pm - 3:50pm

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



3:50pm - 4:15pm

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

Annett Steudel, Stephan Rühl

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



4:15pm - 4:40pm

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

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

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



4:40pm - 5:05pm

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

 
5:10pm - 6:10pmAfternoon break 2: Poster session A2, exhibition, coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 09 Automation in bio: Automation in biocrystallography
Session Chair: Santosh Panjikar
Session Chair: Melanie Vollmar

 

 

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



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



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



Sails: automated model building of carbohydrates

Mihaela Atanasova, Jon Agirre

University of York, York, United Kingdom



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



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

 
5:10pm - 6:10pmPoster - 10: Solution scattering
Session Chair: Frank Gabel
Session Chair: Masaaki Sugiyama

 

 

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



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



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



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



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 Jeng1,2

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



Sterol-crystallin interaction mediated by membranes

Yu-Ting Liu1, Jui-Kai Chen2, Jheng-Hao Lin2, Ching-Hsun Yang2, Ming-Tao Lee1,2

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



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

Rohit Ashok Joshi1,2, Tomas Obsil1,2, 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.



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

Surekha Nimma1, Jeffrey Nanson1, Thomas Ve1,2, Bostjan Kobe1,3

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



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

A. Petrenko1,2, E. Ovchinnikova2,3, D. Novikov4, A. Kulikov1,2, A. Khadiev4, N. Marchenkov1,2, M. Zschornak5, C. Ludt5, K. Kozlovskaya3, V. Dmitrienko1, A. Blagov1,2

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



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 Jeng1,3

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



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 Jeng1,2

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

 
5:10pm - 6:10pmPoster - 11 Viruses: Structural biology of viruses

 

 

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 Joachimiak1,2

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



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

Sameer Velankar

EMBL-EBI, Cambridge, United Kingdom



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



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. Guimarães4,5, Jimena Rinaldi1, Fernando A. Goldbaum1, Martín Aran1, Walter P. Mac Cormack3,6, 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



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

Joanna Bojarska1, Vasso Apostolopous2, John Matsoukas3,4, Jack Feehan5,6, Piotr Zielenkiewicz7,8

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

 
5:10pm - 6:10pmPoster - 12 Supramolecular: Theory and practice of supramolecular synthons in crystal engineering
Session Chair: Alessia Bacchi
Session Chair: Seiji Tsuzuki

 

 

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



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

KARTHIK KUMARA1,2, 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



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



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



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



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



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



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;



Tetrel bond: dipyridyl methylene as a donor site

Andrea Daolio, Andrea Pizzi, Giuseppe Resnati, Miriam Calabrese

Politecnico di Milano, Torino, Italy



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

 
5:10pm - 6:10pmPoster - 13 Data: Crystallographic data
Session Chair: Olivier C. Gagné
Session Chair: Anton Oliynyk

 

 

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



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



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



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



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



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



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



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 Gražulis1,3

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 Bnet metric

Kathryn Shelley1,2, 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



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 Jeng1,2

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

 
5:10pm - 6:10pmPoster - 14 Instrumentation: Advances in instrumentation
Session Chair: Michele Cianci
Session Chair: Ehrenfried Zschech

 

 

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



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



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



DanMAX – The new materials science beamline at MAX IV

Mads Ry Vogel Jørgensen1,3, Daniel Risskov Sørensen1,3, Innokenty Kantor2,3, Silvia Forcat Oller3

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



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



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

Shogo Kawaguchi1, Michitaka Takemoto1, Kunihisa Sugimoto1,2, 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



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



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.



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



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



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



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

Michael Tovar1, René Gunder1, Susan Schorr1,2

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



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



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



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

Artem Shalimov

Rigaku Europe SE, Neu-Isenburg, Germany

 
5:10pm - 6:10pmPoster - 15 Films: Crystallographic analysis of thin films and surfaces
Session Chair: Milan Dopita

 

 

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 Richard1,3, 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



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



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



Phase formations in tungsten carbide films deposited by reactive magnetron sputtering

Lea Haus1,2, 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



Laboratory and synchrotron rocking curve imaging for crystal lattice misorientation mapping

Petr Mikulík, Ondřej Caha, Mojmír Meduňa

Masaryk University, Brno, Czech Republic



Titanium surface modified by nitrogen ion implantation

Jan Drahokoupil1, Petr Vlčák2, Miroslav Lebeda1,2

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



Ion implantation into ZrNb nanometric multilayers

Miroslav Karlík1,2, 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

 
5:10pm - 6:10pmPoster - 16 Texture, defects: Texture, strain, stress, real structure
Session Chair: David Rafaja

 

 

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



Shape and lattice deformation contributions to powder scattering

Alberto Leonardi1,2, 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



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



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

Lukáš Horák1, Amalraj Peter Amalathas2, Jakub Holovský2,3

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



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



Induced ferroelectric phase transformation in polycrystalline BaTiO3

Lucas Lemos da Silva, Manuel Hinterstein

Karlsruhe Institute of Technology, Karlsruhe, Germany



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



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

Pavel Strunz1, Radim Kocich2, Přemysl Beran1,3, 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



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

 
6:10pm - 7:00pmKN-10: Gjonnes medal lecture
Location: Terrace 2A
Session Chair: Louisa Meshi

Ute Kolb, Sven Hovmöller

 

The development of automated diffraction tomography

Ute Kolb

Johannes Gutenberg-University Mainz, Mainz, Germany



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

 
6:10pm - 7:00pmKN-11: Dithiadiazolyl radicals as building blocks for molecular magnetic materials
Location: Terrace 2B
Session Chair: Václav Petříček

Delia Haynes

 

Dithiadiazolyl radicals as building blocks for molecular materials

Delia A. Haynes

Stellenbosch University, Stellenbosch, South Africa

 
6:10pm - 7:00pmKN-12: Structural hybrid methods to probe membrane transport nanomachines in pathogenic bacteria
Location: Club A
Session Chair: Julie Bouckaert

Natalie Strynadka

 

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

Natalie Strynadka

UBC, Vancouver, Canada

 
7:15pm - 10:15pmIUCr-2: IUCr assembly
Location: Club H
Session Chair: Sven Lidin
Session Chair: Luc Van Meervelt
Session Chair: Alex Ashcroft

IUCr assembly 2


 
Contact and Legal Notice · Contact Address:
Privacy Statement · Conference: IUCr 2021 | August 14 - 22, 2021 | Prague, Czech Republic
Conference Software - ConfTool Pro 2.8.97+TC+CC
© 2001–2022 by Dr. H. Weinreich, Hamburg, Germany