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: 26th Nov 2022, 02:04:41pm CET

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Session Overview
Date: Sunday, 15/Aug/2021
9:00am - 9:50amKN-1: Quantum Crystallography: Past, Present, and Future
Location: Terrace 2A
Session Chair: Krzysztof Wozniak

Dylan Jayatilaka


Quantum crystallography: past, present, and future

Dylan Jayatilaka

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

9:00am - 9:50amKN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems
Location: Terrace 2B
Session Chair: Marcin Nowotny

Holger Stark


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

Holger Stark

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

9:00am - 9:50amKN-3: High Pressure Crystallography Unlimited
Location: Club A
Session Chair: Arthur Haozhe Liu

 Leonid Dubrovinsky


High pressure crystallography unlimited

Leonid Dubrovinsky

Bayreuth University, Bayreuth, Germany

9:50am - 10:20amMorning break 1: Exhibition, posters, coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-1: Structural bioinformatics
Location: Club B
Session Chair: Janusz Marek Bujnicki
Session Chair: Jiri Cerny

Invited:  Zhichao Miao (UK)

10:20am - 10:25am

Introduction to session

Janusz Bujnicki, Jiří Černý

10:25am - 10:55am

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

Zhichao Miao1,2,3

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

10:55am - 11:25am

A nucleic acid structural alphabet and conformational analyses at

Bohdan Schneider

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

11:25am - 11:45am

Applications of residue contact predictions in structural biology.

Filomeno Sanchez Rodriguez1,2, Ronan Keegan3, Melanie Vollmar2, Gwyndaf Evans2, Daniel Rigden1

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

11:45am - 12:05pm

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

Sergei Grudinin1, Anne Martel2, Sylvain Prevost2

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

12:05pm - 12:25pm

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

Nicholas M Pearce1, Piet Gros2

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

12:25pm - 12:45pm

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

Janusz Marek Bujnicki

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

10:20am - 12:45pmMS-2: Validation of cryoEM structures and maps
Location: Club A
Session Chair: Jose-Maria Carazo
Session Chair: Elena Orlova

Invited: Florence Tama (Japan), Pavel Afonine (USA), G. Kleywegt (Germany)

10:20am - 10:50am

Protein hydrogen bond parameters as a new validation tool

Pavel Afonine1, Oleg Sobolev1, Nigel Moriarty1, Yanting Xu1,2, Thomas Terwilliger3,4, Paul Adams1,5

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

10:50am - 11:20am

Integrative modeling to characterize structure and dynamics of biomolecules

Florence Tama

Nagoya University & RIKEN, Nagoya, Japan

11:20am - 11:50am

Community recommendations on validating cryo-EM models and data

Gerard Kleywegt

EMBL EBI, Cambridge, United Kingdom

11:50am - 12:05pm

Cryo-EM Validation Metrics in EMDA

Rangana Warshamanage, Keitaro Yamashita, Garib N. Murshudov

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

12:05pm - 12:20pm

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

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

CNB-CSIC, Madrid, Spain

12:20pm - 12:35pm

Outcomes from EMDataResource model challenges

Catherine Lawson1, Andriy Kryshstafovych2, Wah Chiu3

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

12:35pm - 12:50pm

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

Greg Pintilie1, Michael Schmid2, Wah Chiu3

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

10:20am - 12:45pmMS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification)
Location: 223-4
Session Chair: Yue-Biao Zhang
Session Chair: Sergei Alexandrovich Sapchenko
10:20am - 10:25am

Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko

10:25am - 10:55am

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

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

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

10:55am - 11:25am

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

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

The University of Sheffield, Sheffield, United Kingdom

11:25am - 11:45am

Structural features of the formation of Hydrogen bonded Organic Frameworks

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

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

11:45am - 12:05pm

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa1, Toshio Kikuta2, Masaaki Ichiki3, Sota Sato4, Kazuhiko Ishikawa5, Toru Asahi6,7

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

12:05pm - 12:25pm

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

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

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

12:25pm - 12:45pm

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

Bikas Aryal1, Daisuke Morikawa1, Kenji Tsuda2, Masami Terauchi1

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

10:20am - 12:45pmMS-4: Quantum crystallography challenges and newest accomplishments
Location: Club C
Session Chair: PIERO MACCHI
Session Chair: Dietmar Stalke

Invited: Alessandro Genoni (France), Nicolas Claiser (France)

10:20am - 10:25am

Introduction to session

Pierro Macchi, Dietmar Stalke

10:25am - 10:55am

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni

CNRS & University of Lorraine, Metz, France

10:55am - 11:25am

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

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

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

11:25am - 11:45am

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

Yoann Levis Launay1, Jean-Michel Gillet2

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

11:45am - 12:05pm

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

Giovanni Macetti, Erna Katharina Wieduwilt, Alessandro Genoni

University of Lorraine & CNRS, Metz, France

12:05pm - 12:25pm

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

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

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

10:20am - 12:45pmMS-5a: Crystal structure prediction
Location: Terrace 2A
Session Chair: Qiang Zhu

Invited: Ivan Kruglov (Russia), Graeme Day (UK)

10:20am - 10:25am

Introduction to session

Qiang Zhu, Rajeev Ahuja

10:25am - 10:55am

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

Ivan Kruglov1,2, Alexey Yanilkin1,2, Artem Oganov3,1,2,4

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

10:55am - 11:25am

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

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

University of Southampton, Southampton, United Kingdom

11:25am - 11:45am

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

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

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

11:45am - 12:05pm

CCDCGAN: Deep learning prediction of crystal structures

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

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

12:05pm - 12:25pm

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

Mihails Arhangelskis1, Yizhi Xu1, James P. Darby2, Novendra Novendra3, Joseph M. Marrett4, Athanassios D. Katsenis4, Hatem M. Titi4, Andrew J. Morris5, Tomislav Friščić4, Alexandra Navrotsky3,6

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

12:25pm - 12:45pm

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

Alexander Kvashnin1, Dmitrii Semenok1, Ivan Kruglov2,3, Artem Oganov1,2,3,4

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

10:20am - 12:45pmMS-6: Application of electron crystallography to functional materials
Location: Terrace 2B
Session Chair: Holger Klein
Session Chair: Karla Balzuweit

Invited: Mauro Gemmi (Italy), Maria Roslova (Germany)

10:20am - 10:25am

Introduction to session

Holger Klein, Karla Balzuweit

10:25am - 10:55am

3D electron diffraction on nanoparticles with a complex structure.

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

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

10:55am - 11:25am

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

M. Roslova1,3, T. Thersleff1, E. Vinokurova2, S. Avdoshenko3, A. Isaeva3,4

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

11:25am - 11:50am

3D-ΔPDF from electron diffraction data

Ella Mara Schmidt1, Yasar Krysiak2,3, Paul Benjamin Klar2, Lukas Palatinus2, Reinhard B. Neder4, Andrew L. Goodwin1

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

11:50am - 12:15pm

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

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

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

12:15pm - 12:40pm

Crystal structure of the Al78Mn17.5Pt4.5 phase as revealed by electron crystallography

Louisa Meshi1, Rimon Tamari1, Benjamin Grushko2,3

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

10:20am - 12:45pmMS-7: High troughput vs. careful planning: How to get the best data?
Location: Club H
Session Chair: John Richard Helliwell
Session Chair: Selina Lea Sophie Storm

Invited: Danny Axford (UK), Aina Cohen (USA)

10:20am - 10:25am

Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm

10:25am - 10:55am

Next-generation Automation and Remote-access Crystallography

Aina Cohen

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

10:55am - 11:25am

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

Danny Axford, Sam Horrell, Robin Leslie Owen

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

11:25am - 11:45am

Towards High-Throughput Autonomous Infrared Spectromicroscopy

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

LBNL, Berkeley, United States of America

11:45am - 12:05pm

Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese

DECTRIS, Baden-Dättwil, Switzerland

12:05pm - 12:25pm

Exploring the mechanism of elastically flexible crystals by automatic analysis

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

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

Finding the optimal resolution cutoff with PAIREF

Martin Malý1,2, Kay Diederichs3, Jan Stránský2, Kristýna Adámková2,4, Tereza Skálová2, Jan Dohnálek2, Petr Kolenko1,2

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

10:20am - 12:45pmMS-8: Social media and new frontiers for spreading crystallographic
Location: Club D
Session Chair: Andrea Ienco
Session Chair: Helen Maynard-Casely

Invited: Delphine Chenevier (France), Rhiannon Morris (Australia)

10:20am - 10:25am

Introduction to session

Andrea Ienco, Helen Maynard-Casely

10:25am - 10:55am

Humanising science to reach new audience


ESRF, Grenoble, France

10:55am - 11:25am

Using social media to make crystallography accessible

Rhiannon Morris

Walter and Eliza Hall Institute,Parkville, Australia

11:25am - 11:45am

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

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

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

11:45am - 12:05pm

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

Sneh Patel1,2, Martin Spasovski1,2, Andrew Chan1,2, Dana Goodacre1,2, Timothy Christopher1,2, Rosanna Rov1,2, Mark Smith1,2, Ryan Silk1,2, Tilo Söhnel1,2

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

12:05pm - 12:25pm

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

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

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

12:25pm - 12:45pm

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

Paolo Pio Mazzeo

University of Parma, Parma, Italy

10:20am - 12:45pmSMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis
Location: 221-2
Session Chair: Marc de Boissieu
Session Chair: Yasushi Ishii
10:20am - 10:25am

Introduction to session

Marc de Boissieu, Yasushi Ishii

10:25am - 10:45am

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

Marc de Boissieu

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

10:45am - 11:15am

Structure of Tsai-type icosahedral quasicrystals

Hiroyuki Takakura

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

11:15am - 11:45am

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


Tohoku University, Sendai, Japan

11:45am - 12:05pm

An Pang Tsai – a chemist

Yuri Grin

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

12:05pm - 12:25pm

Epitaxial Thin Films on Tsai-type Quasicrystals

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

The University of Liverpool, Liverpool, United Kingdom

12:25pm - 12:45pm

An-Pang Tsai, a scientist, inspirator and friend

Sven Lidin1, Julia Maria Hübner2

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

12:45pm - 2:45pmECA-0: ECA EC meeting
Session Chair: Udo Heinemann
Session Chair: Arie van der Lee

ECA EC meeting

12:45pm - 2:45pmLunch 1: Exhibition, posters, lunches
Location: Exhibition and poster area
1:30pm - 2:30pmCS-1: Commercial session: Bruker / Incoatec
Location: Terrace 2A
Session Chair: Martin Adam
Session Chair: Joerg Wiesmann

60 min company presentation

2:45pm - 3:45pmMS-5b: Crystal structure prediction
Location: 223-4
Session Chair: Qiang Zhu
Session Chair: Rajeev Ahuja
2:45pm - 3:05pm

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

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

Imperial College London, United Kingdom

3:05pm - 3:25pm

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

Arslan B. Mazitov1,3, Artem R. Oganov2

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

3:25pm - 3:45pm

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

Matej Badin1,2, Roman Martoňák2

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

2:45pm - 5:10pmMS-09: Structure guided drug design and antibiotic resistance targets
Location: Club A
Session Chair: Begoña Heras
Session Chair: Anton V. Zavialov

Invited: Vibha Gupta (India), Jade Forwood (Australia)

2:45pm - 2:50pm

Introduction to session

Begoña Heras, Anton V. Zavialov

2:50pm - 3:20pm

Understanding viral host interactions that modulate nuclear transport and innate immunity

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

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

3:20pm - 3:50pm

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

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

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

3:50pm - 4:10pm

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

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

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

4:10pm - 4:30pm

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

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

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

4:30pm - 4:50pm

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

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

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

4:50pm - 5:10pm

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

Clyde Smith1, Nichole Stewart2, Marta Toth2, Sergei Vakulenko2

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

2:45pm - 5:10pmMS-10: Structural biology of eukaryotic immune systems
Location: Club B
Session Chair: Bostjan Kobe
Session Chair: Savvas Savvides

Invited: Tsan Sam Xiao (USA), Raul Olivier Martin (USA), Wen Song (Germany)

2:45pm - 2:50pm

Introduction to session

Bostjan Kobe, Savvas Savvides

2:50pm - 3:20pm

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

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

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

3:20pm - 3:50pm

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

Raoul Olivier Martin1,3,4, Tiancong Qi2,3,4, Haibo Zhang2, Furong Liu3,4, Miles King3,4, Claire Toth5, Eva Nogales5,6,7, Brian Staskawicz3,4

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

3:50pm - 4:20pm

Structural mechanism of NAD+ cleavage by plant TIR domain

Wen Song

Max Planck Institute for Plant Breeding Research, Köln, Germany

4:20pm - 4:40pm

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

Kim Morrissey1, Marcin Wegrecki2, Praveena Thirunavukkarasu2,3, Victoria Hansen1, Komagal Sivaraman2, Sam Darko4, Daniel Douek4, Jamie Rossjohn2,3,5, Robert Miller1, Jerome Le Nours2,3

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

4:40pm - 5:00pm

Bacterial lipopolysaccharide recognition by surfactant protein D

Annette K Shrive1, Jamie R Littlejohn1,2, Harry M Williams1,3, William Neale1, Stacey Collister1, Derek Hood4, Stefan Oscarson5, Jens Madsen6, Howard Clark6, Trevor J Greenhough1

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

5:00pm - 5:20pm

Molecular basis underpinning metabolite-mediated T-cell immunity

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

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

2:45pm - 5:10pmMS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Location: Club D
Session Chair: Martin U. Schmidt
Session Chair: Fabia Gozzo

Invited: Kenneth Harris (UK), Jim Kaduk (USA)

2:45pm - 2:50pm

Introduction to session

Martin U. Schmidt, Fabia Gozzo

2:50pm - 3:20pm

Crystal Structures of Large-Volume Commercial Pharmaceuticals

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

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

3:20pm - 3:50pm

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

Kenneth D. M. Harris

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

3:50pm - 4:10pm

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

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

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

4:10pm - 4:30pm

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

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine

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

4:30pm - 4:50pm

Structure determination of racemic trichlormethiazide from powder diffraction data

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

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

4:50pm - 5:10pm

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

DECTRIS Ltd., Baden-Daettwil, Switzerland

2:45pm - 5:10pmMS-12: Quantum crystallographic studies on intra/inter-molecular interactions
Location: Club H
Session Chair: Anna Maria Makal
Session Chair: Chérif F. Matta

Invited: Jacob Overgaard (Denmark), Benoit Guillot (France)

2:45pm - 2:50pm

Introduction to session

Anna Maria Makal, Chérif F. Matta

2:50pm - 3:20pm

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

Theo Leduc, Christian Jelsch, Benoit Guillot

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

3:20pm - 3:50pm

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

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

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

3:50pm - 4:10pm

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

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

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

4:10pm - 4:30pm

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

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

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

4:30pm - 4:50pm

Organic eutectics: characterization, microstructural evolution, and properties.

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

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

4:50pm - 5:10pm

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

Michelle Ernst1,2, Ganna Gryn'ova1,2

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

2:45pm - 5:10pmMS-13: Porous framework materials for gas adsorption/separation
Location: Club C
Session Chair: Angiolina Comotti
Session Chair: Ryotaro Matsuda

Invited:  Michael  Zaworotko (Ireland) , Catharine Esterhuysen (South Africa)

2:45pm - 2:50pm

Introduction to session

Angiolina Comotti, Ryotaro Matsuda

2:50pm - 3:20pm

Crystal Engineering of Ultramicroporous Materials

Michael John Zaworotko

University of Limerick, Limerick, Ireland

3:20pm - 3:50pm

The role of noncovalent interactions in the properties of porous compounds

Catharine Esterhuysen

Stellenbosch University, Stellenbosch, South Africa

3:50pm - 4:10pm

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

Armin Hoell1, Gericke Eike1,2, Wallacher Dirk1, Wendt Robert1, Greco Giorgia1, Krumrey Michael3, Raoux Simone1,4, Mascotto Simone5

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

4:10pm - 4:30pm

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

Soumya Mukherjee1, Michael J. Zaworotko2

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

4:30pm - 4:50pm

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

Charl Bezuidenhout, Jacopo Perego, Silvia Bracco, Piero Sozzani

University of Milano-Bicocca, Milano, Italy

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

Stephanie Terruzzi1, Rebecca Vismara2, Simona Galli2, Valentina Colombo1

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

2:45pm - 5:10pmMS-14: Perovskites
Location: Terrace 2B
Session Chair: Chris Ling
Session Chair: Philip Lightfoot

Invited: James Rondinelli (USA), Joke Hadermann (Belgium)

2:45pm - 2:50pm

Introduction to session

Chris Ling, Philip Lightfoot

2:50pm - 3:20pm

Uncovering hidden complexity in oxygen deficient perovskites

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

University of Antwerp, Antwerpen, Belgium

3:20pm - 3:50pm

Understanding the thermal expansion in layered perovskite chalcogenides

James M. Rondinelli

Northwestern University, Evanston, United States of America

3:50pm - 4:10pm

Octahedral tilting in Prussian blue analogues

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

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

4:10pm - 4:30pm

Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3

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

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

4:30pm - 4:50pm

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

Lucas Atila Bernardes Marçal1, Eitan Oksenberg2,3, Dmitry Dzhigaev1, Susanna Hammarberg1, Amnon Rothman3, Alexander Björling4, Eva Unger5,6, Anders Mikkelsen1, Ernesto Joselevich3, Jesper Wallentin1

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

4:50pm - 5:10pm

Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3

Nan Zhang1, Zheyi An1, Marek Pasciak2, Hiroko Yokota3, Mike Glazer4,5, Zuo-Guang Ye6

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

2:45pm - 5:10pmMS-16: Pre and post publication peer review of crystallographic data
Location: Terrace 2A
Session Chair: Mariusz Jaskolski
Session Chair: Anthony Linden

Invited: Stephen K. Burley (USA)Brian McMahon (UK)

2:45pm - 2:50pm

Introduction to session

Mariusz Jaskolski, Anthony Linden

2:50pm - 3:20pm

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

Stephen K. Burley

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

3:20pm - 3:50pm

Data scrutiny in IUCr journals

Brian McMahon

International Union of Crystallography, Chester, United Kingdom

3:50pm - 4:15pm

Crystallographic review - perspectives from a chemical structural database

Suzanna Ward, Natalie Johnson, Matthew Lightfoot

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

4:15pm - 4:40pm

How not to publish structural results

Alexander Wlodawer

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

4:40pm - 5:05pm

Evolution of macromolecular model quality

Dariusz Brzezinski1,2,3, Zbigniew Dauter4, Wladek Minor3, Mariusz Jaskolski1,5

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

2:55pm - 5:55pmSF-1: Software Fayre 1
Location: 221-2
Session Chair: Martin Lutz
2:55pm - 3:40pm

EMDA - Tools for cryoEM map validation

Rangana Sanjeewa Warshamanage

MRC Laboratory of Molecular Biology, Cambridge, United Kingdom

3:40pm - 4:25pm

MStruct - software for MicroStructure analysis by powder diffraction

Zdeněk Matěj1, Milan Dopita2

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

4:25pm - 5:10pm

Advanced tools for charge density refinement/modelling with MoProSuite

Christian Jelsch, Benoit Guillot

CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France

5:10pm - 5:55pm

Software tools for flexibility and symmetry analysis of macromolecules

Sergei Grudinin

CNRS, Grenoble, France

3:45pm - 5:15pmMS-15: Integrative methodologies for novel thin film structures
Location: 223-4
Session Chair: David Babonneau
Session Chair: Baerbel Krause

Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA)

3:45pm - 3:50pm

Introduction to session

David Babonneau, Baerbel Krause

3:50pm - 4:20pm

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

Jolien Dendooven1, Eduardo Solano1,2, Ji-Yu Feng1, Ranjith K. Ramachandran1, Matthias M. Minjauw1, Michiel Van Daele1, Alessandro Coati3, Daniel Hermida-Merino4, Christophe Detavernier1

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

4:20pm - 4:50pm

Symmetry-breaking in double gyroid block copolymer film

Seungyun Jo1, Haedong Park2, Taesuk Jun1, Kwangjin Kim2, Hyunsoo Jung1, Sungmin Park3, Byeongdu Lee4, Seungwoo Lee2,5, Du Yeol Ryu1

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

4:50pm - 5:10pm

Growth studies of thin films with total scattering in real time

Martin Roelsgaard1, Ann-Christin Dippel2, Bo Brummerstedt Iversen1

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

5:10pm - 6:10pmAfternoon break 1: Poster session A1, exhibition, coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 01 Bioinformatics: Structural bioinformatics
Session Chair: Jiri Cerny
Session Chair: Bohdan Schneider
Session Chair: Janusz Marek Bujnicki



Poster session abstracts

Radomír Kužel

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

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

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

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

Josef Houser1,2, Stanislav Kozmon1,3, Deepti Mishra1, Zuzana Hammerova2, Michaela Wimmerova1,2,4, Jaroslav Koca1,2

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

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

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

University of Salerno, Fisciano, Italy

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

Mudassar Ali Khan1,2, Mohd. Quadir Siddiqui3, Ashok K Varma1,2

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

De novo detection of symmetry in cryo-EM density maps

Michal Tykač1, Jiří Černý1, Garib N. Murshudov2

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

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

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

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

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

Mihaly Varadi, PDBe-KB Consortium

EMBL-EBI, Hinxton, United Kingdom

EvoDock: Optimization of protein-ligand binding interfaces

Maximilian Edich1, Marcel Friedrichs2

1University of Hamburg; 2Bielefeld University

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

Zheng Chen1,2, W. Bret Church1, Karine Bastard1, Anthony P. Duff3, Thomas Balle1,2

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

Base pairs and their higher order structures

Małgorzata Cabaj, Paulina Dominiak

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

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

Algirdas Grybauskas, Saulius Gražulis

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

Patterson positivity combined with statistical matching can estimate unobserved intensities

Anders Kadziola

University of Copenhagen, Copenhagen, Denmark

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

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

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

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

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

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

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

Jaganathan Ramakrishnan, Archana Chinnamadhu, Kumaradhas Poomani

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

The first hydration layer around biomolecules is site-specific

Lada Biedermannová, Bohdan Schneider

Institute of Biotechnology, Vestec near Prague, Czech Republic

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

Hsiao-Ching Yang1, Shang-Wei Lin1, Yung-Chi Ge1, Ming-Yi Huang1, Cheng-Han Yang1, Wei-Min Liu1, Anthony P. Duff2, Chun-Ming Wu3, Yi-Kang Lan4, An-Chung Su4, Yi-Qi Yeh3, U-Ser Jeng3,4, Pi-Tai Chou5

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

5:10pm - 6:10pmPoster - 02 Drug design: Drug design
Session Chair: Begoña Heras
Session Chair: Anton V. Zavialov



Poster session abstracts

Radomír Kužel

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

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

University College London, London, United Kingdom

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

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

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

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

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

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

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

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

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

Structure determination of the motor domain of centromere associated protein E

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

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

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

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

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

5:10pm - 6:10pmPoster - 03 Structure prediction: Crystal structure prediction
Session Chair: Qiang Zhu



Poster session abstracts

Radomír Kužel

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

Detlef WM Hofmann1, Liudmila LN Kuleshova2

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

Predicting the packing behaviour of porous organic cages

Emma Helen Wolpert, Kim E Jelfs

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

Come for the drug, stay for the solvent!

Ioana Sovago, Peter Wood

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

Structural characterization of Cu-tpy-nucleotide ternary complexes

Suma Dilipkumar, Nethaji Munirathinam

Indian Institute of Science, Bengaluru, India

CSP: Paracetamol via Grid Search & PSO

Milan Kočí

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

5:10pm - 6:10pmPoster - 04 Photochemistry: Solid state photo chemistry



Poster session abstracts

Radomír Kužel

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

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

Chemistry Department, University of Warsaw, Warsaw, Poland

Structural characterization and cation distribution of Cr3+ substituted cobalt ferrite

M.A. Islam1, M.Z. Ahsan2, F.A. Khan1

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

Strain analysis of SiNWs-GQDs core-shell heterostructures

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

National Institute of Microtehnologies, Bucharest, Bucharest, Romania

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

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

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

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

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

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

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

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

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

Structure and luminescent properties of KGd1−xEux(MoO4)2 (0≤x≤1)

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

Lomonosov Moscow State University, Moscow, Russian Federation

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

Hannah van Dyk, Frederick Jacobus Francois Jacobs, Alice Brink

University of the Free State, Bloemfontein, South Africa

Understanding small rhenium molecules kinetically and structurally in a macromolecular setting

Frederick Jacobus Francois Jacobs, Alice Brink

University of the Free State, Bloemfontein, South Africa

Excitation energy dependent tunable emission in SrZnO2 nanophosphors

- Manju1,2, Ankush Vij3, Anup Thakur1

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

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

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

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

Hybrid halobismuthates: structure and optical properties

Petr A. Buikin1,4, Vitalii Yu. Kotov2,4, Alexander A. Korlyukov3, Andrey B. Ilyukhin4

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

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

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

University of the Free State, Bloemfontein, South Africa

5:10pm - 6:10pmPoster - 05 MOF: Metal-organic frameworks
Session Chair: Sergei Alexandrovich Sapchenko
Session Chair: Yue-Biao Zhang



Poster session abstracts

Radomír Kužel

Kinetic and thermodynamic control in assembly of rare-earth cyamelurates

Albina Isbjakowa, Vladimir Chernyshev, Viktor Tafeenko, Leonid Aslanov

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

High pressure, high temperature crystallography of graphite intercalation compounds

Alexandre Courac (Kurakevych)

IMPMC - Sorbonne University, Paris, France

Polystyrene modification by cellulose derivative and organoclay

Lorenci Gjurgjaj1, Enida Nushi2, Altin Mele2,3, Ardita Mele3, Dorina Mele3, Igli Qoshja3

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


Amani Hind Benahsene1, Lamia Bendjeddou1, Rokaya Henchiri2,3, Nasreddine Ennaceur2,3, Samia Zaout4

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

Synthesis and Characterization of ZnMgMOF-74

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

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

Crystallographic Aspects of the Propanoate Salts

Jan Fábry, Erika Samolová

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

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

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

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

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

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

Tokyo Institute of Technology, Tokyo, Japan

Large pore isoreticular MOFs as tunable nanoreactors

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

University of Antwerp, Antwerpen, Belgium

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

Vania Andre1,2, Paula C. Alves1,2, Catarina Bravo1,2, Juliana Mota1,2

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

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

Anantharaman Ganapathi

Indian Institute of Technology (IIT), Kanpur, India

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

Max Rautenberg1,2, Marius Gernhard3, Christina Roth3, Franziska Emmerling1,2

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

Controlling nanoparticle synthesis derived from bimetallicmetal-organic frameworks

Zhihengyu Chen1, Zhijie Chen2, Omar Farha2,3, Karena W. Chapman1

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

5:10pm - 6:10pmPoster - 06 Perovskites: Perovskites
Session Chair: Philip Lightfoot
Session Chair: Chris Ling



Poster session abstracts

Radomír Kužel

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

Semën Gorfman

Tel Aviv University, Tel Aviv, Israel

Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr1/2Ba1/2MnO3

Daisuke Okuyama1, Kunihiko Yamauchi2,3, Hideaki Sakai4,5, Yasujiro Taguchi6, Yoshinori Tokura6,7, Kunihisa Sugimoto8, Taku J Sato1, Tamio Oguchi2,9

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

Distortion mode anomalies at TMIT = TNin bulk PrNiO3

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

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

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

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

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

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

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

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

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

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

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

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

Shalene Natalia Bothma1, Mark. M Turnbull2, Belinda van der Westhuizen1, Christopher. P Landee3, Charles Sheppard4, Liezel Van der Merwe1, Fan Xiao5,6, Melanie Rademeyer1

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

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

Joachim Breternitz1,2, Susan Schorr1,3

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

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

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

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

Effect of Bi non-stoichiometry on the crystallographic structure of Na1/2Bi1/2TiO3

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

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

Synthesis, Structure and Simulation of magnetic disorder of doped Copper manganite La0.65 Ce0.05 Sr0.3 Mn1-x CuxO3


University of Monastir, Monastir, Tunisia

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

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

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

Crystal structure of SrCo1-xMoxO3-δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells

Stefania Orozco Gil1,2, Ana Laura Larralde2, Susana Adelina Larrondo1,3, Diego Germán Lamas2

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

Incommensurate structures of Pb(Zr,Sn)O3

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

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

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

Agata Wróbel, Roman Gajda, Krzysztof Woźniak

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

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

Götz Schuck1, Daniel M. Többens1, Tong Sy Tien2, Susan Schorr1,3

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

In situ structure characterization of perovskite-based catalysts

Simone Gallus, Eko Budiyanto, Claudia Weidenthaler

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

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

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

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

5:10pm - 6:10pmPoster - 07 Powder: Powder diffraction - general, structure refinement



Poster session abstracts

Radomír Kužel

Use of intermolecular distances from ssNMR in crystal structure determination from powder diffraction data

Jan Rohlíček1, Libor Kobera2, Michal Hušák3, Jiří Brus2

1Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, Prague 8, 182 21, Czech Republic; 2Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovsky Square 2, Prague, 16206, Czech Republic; 3Department of Solid State Chemistry, University of Chemical Technology Prague, Prague 6, 166 28, Czech Republic

Structure determination of soft crystal polymorphs by using prediction technique with powder X-ray diffraction data

Shigeaki Obata1, Hitoshi Goto1,2

1CONFLEX Corporation, Tokyo, Japan; 2Information and Media Center, Toyohashi University of Technology, Toyohashi, Japan

Easy Automation & More Accurate Analysis with HighScore(Plus) V4.

Thomas Degen, Egbert Bron, Mustapha Sadki

Malvern Panalytical B.V., Almelo, Netherlands, The

Structural characterization of MgxCo3-xP2O8 solid solutions

María Angeles Tena2, Rafael Mendoza1, Camino Trobajo1, José R. García1, Santiago Garcia-Granda1

1University of Oviedo, Oviedo, Spain; 2Jaume I University, Castellon, Spain

5:10pm - 6:10pmPoster - 08 General: General interest



Poster session abstracts

Radomír Kužel

Ducks in space groups! Students grasping 3D-arrangement of symmetry elements with hands-on models

Nico Graw, Dietmar Stalke

Institut für Anorganische Chemie, Georg-August-Universität Göttingen, 37077 Göttingen, Germany

Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud

Oleg Kovalevskiy, Andrey Lebedev, Eugene Krissinel

CCP4, Rutherford Appleton Laboratory, UKRI STFC, Didcot, United Kingdom

The Argentinian Crystal Growing Contest and other educational activities in Argentina during the COVID-19 pandemic

Sebastián Klinke1,2, Valeria Cintia Fuertes1,3, Vanina Gisela Franco1,4, Clarisa Ester Alvarez1,5, Diego Germán Lamas1,6

1Argentinian Association of Crystallography (AACr); 2Fundación Instituto Leloir, IIBBA-CONICET, Ciudad Autónoma de Buenos Aires, Argentina; 3INFIQC, UNC-CONICET, Facultad de Ciencias Químicas, Córdoba Capital, Pcia. de Córdoba, Argentina; 4Instituto de Física del Litoral, UNL-CONICET, Santa Fe Capital, Pcia. de Santa Fe, Argentina; 5Centro de Estudios Fotosintéticos y Bioquímicos-CONICET, FBioyF-UNR, Rosario, Pcia. de Santa Fe, Argentina; 6ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina

Alarm sounded for lack of bringing and building crystallography in Ethiopia

Alebel Nibret Belay

Bahir Dar University, Bahir Dar, Ethiopia

AsCA 2022 - 17th Conference of the Asian Crystallographic Association in Korea

Kyeong Kyu Kim, Sangho Lee, Changsuk Oh

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

University remote teaching in crystal chemistry during the COVID-19 pandemic: positive and negative aspects

Olga V. Grineva

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

5:10pm - 6:10pmWorkshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4)
Location: virtual

Website - virtual

6:10pm - 7:00pmKN-4: Crystal forms in pharmaceutical applications
Location: Terrace 2B
Session Chair: Marijana Đaković

Susan Reutzel-Edens


Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving

Susan Reutzel-Edens1, Rajni Bhardwaj2

1Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2AbbVie, North Chicago, IL USA

6:10pm - 7:00pmKN-5: State of the art understanding of diffraction from aperiodic crystals
Location: Terrace 2A
Session Chair: Ma. Louise Antonette Navarro De Las Peñas

Uwe Grimm


Diffraction from aperiodic crystals: the state of the art

Uwe Grimm

The Open University, Milton Keynes, United Kingdom

6:10pm - 7:00pmKN-6: The Coronavirus Structural Task Force
Location: Club A
Session Chair: Marcin Nowotny

Andrea Thorn


The Coronavirus Structural Task Force

Andrea Thorn

Universität Hamburg, Germany

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

IUCr assembly 1

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