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, 01:09:23pm CET

 
Filter by Area or Type of Session 
Only Sessions at Date / Time 
 
 
Session Overview
Date: Tuesday, 17/Aug/2021
9:00am - 9:50amKN-13: Structural flexibility and disorder in functional materials
Location: Terrace 2A
Session Chair: Brendan Kennedy

Andrew Goodwin

 

Structural flexibility and disorder in functional materials

Andrew Goodwin

University of Oxford, Oxford, United Kingdom

 
9:00am - 9:50amKN-14: Quantum crystallography and spintronic materials
Location: Terrace 2B
Session Chair: Krzysztof Wozniak

Piero Macchi

 

Quantum crystallography and spintronic materials

PIERO MACCHI

POLITECNICO DI MILANO, MILANO, Italy

 
9:00am - 9:50amKN-15: Time resolved macromolecular crystallography
Location: Club A
Session Chair: Ivana Kuta Smatanova

Arwen R Pearson

 
9:00am - 10:00am

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

Arwen R Pearson

University of Hamburg, Hamburg, Germany

 
KN-15-1659-001_b.pdf
 
9:50am - 10:20amMorning break 3: Exhibition, posters, coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-33: CryoEM for macromolecules - from single particles to microcrystals
Location: Club A
Session Chair: Jan Pieter Abrahams
Session Chair: Jiri Novacek

Invited:  Nenad Ban (Switzerland), Dimple Karia (Netherlands)

 
10:20am - 10:25am

Introduction to session

Jan Pieter Abrahams, Jiří Nováček



10:25am - 10:55am

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

Nenad Ban

ETH Zurich, Zurich, Switzerland



10:55am - 11:25am

Home source for cryo-EM

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

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



11:25am - 11:50am

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

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

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



11:50am - 12:15pm

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

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

CEITEC MU, Brno, Czech Republic



12:15pm - 12:40pm

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

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

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

 
10:20am - 12:45pmMS-34a: Structural biology of enzymes, mechanism and regulation
Location: Club B
Session Chair: Mirjam Czjzek

Invited: Liang Wu (UK), Orsolya Barabas (Germany)

 
10:20am - 10:25am

Introduction to session

Mirham Czjzek



10:25am - 10:55am

Adventures in heparan sulfate degradation

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

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



10:55am - 11:25am

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

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

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



11:25am - 11:45am

Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases

Flora Meilleur

NC State / ORNL, Raleigh, United States of America



11:45am - 12:05pm

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

Jose Antonio Manso1,2, Daniela Nunes Costa3,4, Sandra Macedo Ribeiro1,2, Nuno Empadinhas3,4, Pedro Jose Barbosa Pereira1,2

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



12:05pm - 12:25pm

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

Jorge Ripoll-Rozada1,2, Mafalda Costa3, José Antonio Manso1,2, Ana Maranha3, Vanessa Miranda4, André Sequeira4, Maria Rita Ventura4, Sandra Macedo-Ribeiro1,2, Nuno Empadinhas3,5, Pedro José Barbosa Pereira1,2

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



12:25pm - 12:45pm

Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins

Kyprianos Hadjidemetriou

Institut de Biologie Strucutrale, Grenoble, France

 
10:20am - 12:45pmMS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization
Location: Club D
Session Chair: Kenneth D. M. Harris
Session Chair: Doris E. Braun

Invited: David Bryce (Canada), Franziska Emmerling (Germany)

 
10:20am - 10:25am

Introduction to session

Kenneth D. M. Harris, Doris E. Braun



10:25am - 10:55am

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

David Bryce

University of Ottawa, Ottawa, Canada



10:55am - 11:25am

Mechanochemical cocrystal formation: Insights into polymorph control

Franziska Emmerling

Federal Institute for Materials Research and Testing, Berlin, Germany



11:25am - 11:45am

Pervasive approximate symmetry in organic P1 structures

Carolyn Pratt Brock

University of Kentucky, Lexington, United States of America



11:45am - 12:05pm

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

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

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



12:05pm - 12:25pm

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

Nada Bosnjaković-Pavlović1, Bertrand Clair1, Aziza Ikni1, Wenjing Li2, Sladjana Novaković1,3, Pascale Gemeiner1, Philippe Scouflaire4, Anne Spasojević-de Biré1

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



12:25pm - 12:45pm

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

Krishnayan Basuroy1, Jose de J. Velazquez-Garcia1, Darina Storozhuk1, Robert Henning2, David J. Gosztola3, Sreevidya Thekku Veedu1, Simone Techert1,4

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

 
10:20am - 12:45pmMS-36: Generalizations of crystallographic groups and their applications
Location: 221-2
Session Chair: Gregory L McColm
Session Chair: Eden Delight Miro

Invited:  Pavel Kalouguine (France), Martin Cramer Pedersen (Denmark)

 
10:20am - 10:25am

Introduction to session

Gregory L McColm, Eden Delight Miro



10:25am - 10:55am

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

Martin Cramer Pedersen1, Jacob J. K. Kirkensgaard1,2, Stephen T. Hyde3

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



10:55am - 11:25am

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

Pavel Kalugin1, André Katz2

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



11:25am - 11:45am

Coordinated Colorings and their Chromatic Groups

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

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



11:45am - 12:05pm

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

Branton J Campbell, Harold T Stokes

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



12:05pm - 12:25pm

Magnetic modes compatible with the symmetry of crystals

Radoslaw Przenioslo, Piotr Fabrykiewicz, Izabela Sosnowska

University of Warsaw, Warsaw, Poland

 
10:20am - 12:45pmMS-37: Total scattering
Location: Terrace 2A
Session Chair: Pierre Bordet
Session Chair: Emil Bozin

Invited: Stephan Rosenkranz (USA)Bo Brummerstedt Iversen (Denmark)

 
10:20am - 10:25am

Introduction to session

Pierre Bordet, Emil Bozin



10:25am - 10:55am

Pair Distribution Function Analysis in Materials Science

Bo Brummerstedt Iversen

Aarhus University, Aarhus, Denmark



10:55am - 11:25am

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

Stephan Rosenkranz, Matthew J. Krogstad, Raymond Osborn

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



11:25am - 11:45am

Extracting interface correlations from the pair distribution function of composite materials

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

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



11:45am - 12:05pm

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

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

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



12:05pm - 12:25pm

Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe

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

Brigham Young University, Provo, United States of America



12:25pm - 12:45pm

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

Robert J. Koch1, Ryan Sinclair2, Marshall T. McDonnell3, R. Yu1, Milinda Abeykoon4, Matt Tucker3, Alexei M. Tsvelik1, Simon J. L. Billinge1,5, Haidong D. Zhou2, Weiguo Yin1, Emil S. Bozin1

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

 
10:20am - 12:45pmMS-38: Structural, electronic and magnetic ordering: From fundamental physics to functionality
Location: Club C
Session Chair: Javier Sanchez-Benitez
Session Chair: Ovidiu Garlea

Invited: Christian Balz (USA), Mark Senn (UK)

 
10:20am - 10:25am

Introduction to session

Javier Sanchez-Benitez, Ovidiu Garlea



10:25am - 10:55am

Magnetic Phase diagram of alpha-RuCl3

Stephen Nagler, Christian Balz

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



10:55am - 11:25am

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

Mark Senn

University of Warwick, Coventry, United Kingdom



11:25am - 11:45am

Formation and ordering of orbital molecules in AV2O4 spinels

A. J. Browne1,2, J. P. Attfield2

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



11:45am - 12:05pm

Perovzalates: a family of perovskite-related oxalates

Rebecca Clulow1,2, Alasdair J. Bradford2,3, Stephen L. Lee3, Philip Lightfoot2

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



12:05pm - 12:25pm

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

Emma E. McCabe

Durham University, Durham, United Kingdom



12:25pm - 12:45pm

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

Oleg Heczko1, Petr Veřtát1,2, MIlan Klicpera3, Oscar Fabelo4, Ladislav Straka1,3

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

 
10:20am - 12:45pmMS-39: Quantum crystallography in materials science
Location: Terrace 2B
Session Chair: Simon Grabowsky
Session Chair: Jean-Michel Gillet

Invited: Rebecca Scatena (UK), Cherif Matta (Canada)

 
10:20am - 10:25am

Introduction to session

Simon Grabowsky, Jean-Michel Gillet



10:25am - 10:55am

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

Rebecca Scatena1,3, Piero Macchi2, Roger D. Johnson3

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



10:55am - 11:25am

The Electric Field of ATP-Synthase

Jean-Nicolas Vigneau1, Peyman Fahimi1,2, Maximilian Ebert3, Youji Cheng2,4, Chérif F. Matta2,4

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



11:25am - 11:45am

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

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

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



11:45am - 12:05pm

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

Kasper Tolborg

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



12:05pm - 12:25pm

Towards the measurement of bonding electron densities in nanostructured materials

Philip NH Nakashima1, Xiaofen Tan1, Ding Peng2, Anna N Mortazavi3,4, Laure Bourgeois1,5, David R. Clarke3

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



12:25pm - 12:45pm

Towards accurate positions of hydrogen atoms bonded to heavy metal atoms

Magdalena Woinska, Michal Chodkiewicz, Sylwia Pawledzio, Krzysztof Wozniak

University of Warsaw, Warsaw, Poland

 
10:20am - 12:45pmMS-40: New applications of coherent scattering
Location: 223-4
Session Chair: Ian Robinson
Session Chair: Christian Gutt

Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden)

 
10:20am - 10:25am

Introduction to session

Ian Robinson, Christian Gutt



10:25am - 10:55am

Molecular movies with X-ray photon correlation spectroscopy

Fivos Perakis

Physics Department, Stockholm University, Stockholm, Sweden



10:55am - 11:25am

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

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

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



11:25am - 11:45am

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

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

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



11:45am - 12:05pm

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

Dmitry Karpov1, Justin Llandro2, Edwin Fohtung3

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



12:05pm - 12:25pm

Coherent diffraction imaging at space-group forbidden reflections

Guillaume Beutier1, Joel Eymery2, Maxime Dupraz2,3, Marie-Ingrid Richard2,3, Alexis Wartelle1,3, Marc Verdier1, Marc de Boissieu1, Steven P. Collins4, Ewen Bellec3, Vincent Favre-Nicolin3, Steven Leake3

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



12:25pm - 12:45pm

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

Ian Robinson

University College, London, United Kingdom

 
10:20am - 12:45pmSMS-3: Online crystallography: Tools, apps and web services
Location: Club H
Session Chair: Eugene Krissinel
Session Chair: Christian Bertram Hübschle

Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany)

 
10:20am - 10:25am

Introduction to session

Eugene Krissinel, Christian Bertram Hübschle



10:25am - 10:55am

Symmetry database of International Tables online

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

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



10:55am - 11:25am

Macromolecular Model Building Over the Web

Victor S. Lamzin, Egor Sobolev, Philipp Heuser

EMBL, Hamburg, Germany



11:25am - 11:45am

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

David Aragao, Elliot Nelson

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



11:45am - 12:05pm

Introduction to invariant-based machine learning for periodic crystals

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

University of Liverpool, Liverpool, United Kingdom



12:05pm - 12:25pm

Solving Macromolecular Structures Online with CCP4

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

Science and Technology Facilities Council, Didcot, United Kingdom



12:25pm - 12:45pm

eSPC, an Online Data Analysis Platform for Molecular Biophysics

Maria m. Garcia Alai

EMBL, Hamburg, Germany

 
12:45pm - 2:45pmECA-ECM: ECM programme committees
Location: Club H
Session Chair: Sylvain Ravy

ECM programme committee meetings -Versaille,Padova

12:45pm - 2:45pmLunch 3: Exhibition, posters, lunches
Location: Exhibition and poster area
1:00pm - 2:00pmMeeting 3 - Journals: Commission on Journals open meeting
Location: Club A
Session Chair: Andrew Allen
Session Chair: Peter Raymond Strickland
1:30pm - 2:00pmCS-4: Commercial session - MiTeGen: Innovations in Crystallography and CryoEM
Location: Terrace 2A
Session Chair: Milan Dopita

30 min company presentation

2:50pm - 3:40pmPL-1: How data have revealed the structural universe
Location: Panorama
Session Chair: John Richard Helliwell

Helen Berman

 

The data universe of structural biology

Helen Berman1,2

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

 
3:45pm - 4:40pmBragg: W.H. and W.L. Bragg Prize
Location: Panorama
Session Chair: Elena Boldyreva
 

Structure-guided design of next-generation malaria vaccine

Jean-Philippe Julien

The Hospital for Sick Children, Toronto, Canada



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

James Fraser

UCSF, San Francisco, United States of America

 
4:40pm - 5:40pmAfternoon break 3: Poster session B1, exhibition, coffee/tea
Location: Exhibition and poster area
4:40pm - 5:40pmPoster - 17 Biocrystallography: Macromolecular and biological crystallography

 

 

Poster session abstracts

Radomír Kužel



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

Susannah Holmes1,10, Max T. B. Clabbers2,10,11, Timothy W. Muusse3, Parimala R. Vajjhala3, Sara J. Thygesen3, Alpeshkumar K. Malde4, Dominic J. B. Hunter3,5,6, Tristan I. Croll7, Leonie Flueckiger1, Jeffrey D. Nanson3, Md. Habibur Rahaman3, Andrew Aquila8, Mark S. Hunter8, Mengning Liang8, Chun Hong Yoon8, Jingjing Zhao2, Nadia A. Zatsepin1, Brian Abbey1, Emma Sierecki5, Yann Gambin5, Katryn J. Stacey3,6,9, Connie Darmanin1, Bostjan Kobe3,6,9, Hongyi Xu2, Thomas Ve4

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



Crystal structure of atypical ubiquitin ligase PCAF_N

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

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



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

Eva Fujdiarova1,2, Josef Houser1,2, Filip Melicher2, Michaela Wimmerová1,2,3

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



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

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

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



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

Barbora Kaščáková1, Zdenek Franta1, Zdeno Gardian1,2, Ivana Kutá Smatanová1, Roman Tůma1,3

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



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

Theo Sagmeister1, Markus Eder1, Christoph Grininger1, Christoph Buhlheller1, Đjenana Vejzović1, Andela Đordić1, Elisabeth Damisch1, Claudia Millán2, Isabel Usón3, Tea Pavkov-Keller1,4,5

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



Structural characterization of the PTG and PTG/PP1 complex

Marta Stefania Semrau1,2, Graziano Lolli1, Paola Storici2, Gabriele Giachin3, Sonia Covaceuszach4

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



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

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

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



A solution-free crystal-mounting platform for native SAD

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

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



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

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

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



Structural studies of C-reactive Protein

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

Keele University, Staffordshire, United Kingdom



Structural studies of bacterial small alarmone hydrolases

Adriana Chrenková, Francesco Bisiak, Ditlev Egeskov Brodersen

Aarhus University, Aarhus, Denmark



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

Maria Raadkjær Nielsen, Ditlev Egeskov Brodersen

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



Investigations on Vibrio cholerae sensory regulator ToxR

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

University of Graz, Graz, Austria



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

Leona Švecová1,2, Lars Henrik Østergaard3, Tereza Skálová1, Tomáš Kovaľ1, Jan Dohnálek1

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



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

Jiří Brynda1,4, Michael Kugler1,4, Jan Nekvinda2, Josef Holub2, Suzan El Anwar2, Wiswanath Das3, Václav Šícha2, Klára Pospíšilová1, Milan Fábry4, Vlastimil Král4, Petr Pachl1, Marián Hajdůch3, Bohumír Grüner2, Pavlína Řezáčová1,4

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



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

Suraj Kumar Mandal, Shankar Prasad Kanaujia

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



MlaC represents a unique class of solute-binding proteins

Angshu Dutta, Shankar Prasad Kanaujia

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



Evolutionary upgrade of stefins for secretion in parasites

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

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



Light-induced oligomerization of the transcription factor EL222

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

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

 
4:40pm - 5:40pmPoster - 18 CryoEM: Cryo-EM
Session Chair: Jose-Maria Carazo
Session Chair: Jiri Novacek

 

 

Poster session abstracts

Radomír Kužel



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

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

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



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

Hadas Simon-Baram1, Daniel Kleiner1, Fannia Shmulevich1, Raz Zarivach1,2, Ran Zalk2, Huayuan Tang3, Feng Ding3, Shimon Bershtein1

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



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

Keitaro Yamashita, Rangana Warshamanage, Garib N. Murshudov

MRC Laboratory of Molecular Biology, Cambridge, United Kingdom



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

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

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



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

Takahiro Yamauchi1,2, Tsubasa Takemori3, Makiko Kikuchi4, Yasuhito Iizuka1,3, Satoshi Ishikawa3, Masaru Tsunoda1,3,4

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



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

Hyunwoo Cho, Gyuhee Kim, Sangho Lee

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



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

Benjamin Apker, David Closs, Robert Thorne, Rich Jayne

MiTeGen LLC, Ithaca, United States of America



Cryo-electron tomography study of detonation nanodiamonds hydrosols

Alexey A. Mikhutkin1, Roman A. Kamyshinsky1,2, Nikita M. Kuznetsov1, Sergei N. Chvalun1, Alexander L. Vasiliev1,2

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

 
4:40pm - 5:40pmPoster - 19 Pharmaceutical: Pharmaceutical materials
Session Chair: Nikoletta B. Bathori
Session Chair: Laszlo Fabian

 Comment

 

Poster session abstracts

Radomír Kužel



New salts of levofloxacin with physiochemical, structural and biological Insights

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

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



Pharmaceutical cocrystallization: polymorphs, salts and cocrystals

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

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



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

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

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



Crystal growth and optical study of thalidomide

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

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



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

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

Universidad Santiago de Cali, Cali, Colombia



Effect of grinding procedures on the ritonavir-lopinavir system

Lucas B. M. Pinheiro1, Elizabeth Culbertson2, Gabriel L. B. de Araujo3, Simon Billinge2, Fabio Furlan Ferreira1,4

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



Chaperone Compounds for Co-crystallization of Organics

Fabian Rami1, Tobias Stuerzer2, Clemens Richert1, Martin Adam2

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



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

Takashi Matsumoto1, Akihito Yamano1, Ryosuke Nakashima2, Kunihiko Nishino2

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



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

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

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



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

Attila Csaba Benyei1, Mostafa Isbera2, Balázs Bognár2, Ferenc Gallyas3,4,6, József Jekő5, Tamás Kálai2

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



New forms of pharmaceutical co-crystals of gefitinib with resorcinol

Parimaladevi Palanisamy

University of Limerick, Castletroy, Ireland



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

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

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



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

Subhrajyoti Bhandary1,2, Pradip Kumar Mondal2, S. R. N. Kiran Mangalampalli3, Upadrasta Ramamurty4, Deepak Chopra2

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



Photoswitchable dismantlers of biomaterials made of amyloid fibrils.

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

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

 
4:40pm - 5:40pmPoster - 20 Polymorphism: Polymorphism
Session Chair: Doris E. Braun
Session Chair: Kenneth D. M. Harris

 

 

Poster session abstracts

Radomír Kužel



Importance of Polymorphism in Improving the Potency of Bioactive Molecules

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

Shiv Nadar University, Greater Noida, India



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

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

IGIC RAS, Moscow, Russian Federation



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

REKHA KUMARI, T. N. Guru Row

INDIAN INSTITUTE OF SCIENCE, Bangalore, India



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

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

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



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

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

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



A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam

Justyna Śniechowska, Piotr Paluch, Marta K. Dudek

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



The phenomenon of polymorphism within the stereoatomic model of crystal structures

Anton V. Savchenkov, Viktor N. Serezhkin

Samara National Research University, Samara, Russian Federation



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

Silvina Pagola1, Alekos Polymeros2, Nikolaous Kourkoumelis2

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



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

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

Universidad de los Andes, Bogota, Colombia



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

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

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

 
4:40pm - 5:40pmPoster - 21 Quantum: Quantum crystallography
Session Chair: Chérif F. Matta
Session Chair: Anna Maria Makal
Session Chair: PIERO MACCHI
Session Chair: Katarzyna N. Jarzembska

 

 

Poster session abstracts

Radomír Kužel



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

Milan R. Milovanović1, Jelena M. Živković1, Dragan B. Ninković1, Ivana M. Stanković2, Snežana D. Zarić3,4

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



Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Yuji Takiguchi, Takashiro Akitsu

Tokyo University of Science, Shinjuku-ku, Japan



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

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

Faculty of Chemistry, University of Belgrade, Belgrade, Serbia



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

Daisuke Takagi1, Toru Asahi1,2, Takuya Taniguchi3

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



The benefit and challenges of non-spherical refinements – NoSpherA2

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

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



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

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

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



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

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

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



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

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

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



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

Marlena Gryl, Marcin Kozieł, Klaudia Nowakowska, Katarzyna Ostrowska

Jagiellonian University in Kraków, Kraków, Poland



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

Saravanan Kandasamy1,2,3

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



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

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

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



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

Parthapratim Munshi, Sanjay Dutta, Anil Kumar

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



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

Michael Peter Patzer

Max-Planck-Institut für Kohlenforschung, Ratingen, Germany

 
4:40pm - 5:40pmPoster - 22 Ptychography: Ptychography, imaging, coherent scattering
Session Chair: Sine Larsen
Session Chair: Ian Robinson

 

 

Poster session abstracts

Radomír Kužel



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

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

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



Coherent X-ray imaging at ID16A: status and plans

Dmitry Karpov1, Federico Monaco1, Sylvain Bohic1,2, Murielle Salome1, Vincent Favre-Nicolin1, Alexandra Teodora Joita Pacureanu1, Peter Cloetens1

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



Toward dynamic ptychography using a spatiotemporal overlap constraint

Gerard Neale Hinsley1, Grant van Riessen1, Cameron M Kewish1,2

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



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

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

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



Super-resolution X-ray holography

Jakob Soltau, Malte Vassholz, Markus Osterhoff, Tim Salditt

Georg-August-Universitaet Goettingen, Goettingen, Germany



Diffraction imaging and tomography investigations on the hydration of gypsum plaster

Michela La Bella1,2, Rogier Besselink2, Alexander E. S. Van Driessche2, Jonathan P. Wright1, Carlotta Giacobbe1, Alejandro Fernandez-Martinez2

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



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

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

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



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

Norihiro Oshime1, Kenji Ohwada1, Kento Sugawara1, Tetsuro Ueno1, Akihiko Machida1, Kenji Ishii1, Hidenori Toyokawa1,2, Yoshihiro Kuroiwa3

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



Wavefield Characterisation of MHz XFEL Pulses

Trey Wilson Guest1,2, Brian Abbey1, Adrian Mancuso1,2, David Paganin3, Richard Bean2, Grant van Riessen1

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



Ptychographic image reconstruction using total variation regularization

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

Paul Scherrer Institut, Villigen PSI, Switzerland

 
6:30pm - 7:15pmRefreshment: Refreshment
Location: Exhibition and poster area
7:15pm - 8:45pmCultural programme: Concert - Dvorak ensemble

 
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