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, 01:46:51pm CET

Filter by Area or Type of Session 
Only Sessions at Location/Venue 
Session Overview
Location: Club A
170 1st floor
Date: Sunday, 15/Aug/2021
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

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

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

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

Date: Monday, 16/Aug/2021
9:00am - 9:50amKN-9: Crystalline sponge, metal-organic assembles
Location: Club A
Session Chair: Masaki Kawano

Makoto Fujita


Crystalline Sponge Method: Recent Updates and Applications

Makoto Fujita

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

10:20am - 12:45pmMS-17: Automation in bio-crystallography: tools, perspectives and applications
Location: Club A
Session Chair: Santosh Panjikar
Session Chair: Melanie Vollmar

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

10:20am - 10:25am

Introduction to session

Santosh Panjikar, Melanie Vollmar

10:25am - 10:55am

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

Jose Antonio Marquez

European Molecular Biology Laboratory, Grenoble, France

10:55am - 11:25am

Automated data collection at the Swiss Light Source macromolecular crystallography beamlines

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

Paul Scherrer Institut, Villigen, Switzerland

11:25am - 11:45am

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

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

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

11:45am - 12:05pm

Millisecond Time-Resolved Crystallography using Film Mixing and Plunge Cooling

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

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

12:05pm - 12:25pm

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

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

MAX IV Laboratory, Lund, Sweden

12:25pm - 12:45pm

xia2.multiplex: a multi-crystal data analysis pipeline

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

Diamond Light Source Ltd, Oxfordshire, United Kingdom

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

Invited: Xuhui Huang (China)

2:45pm - 2:50pm

Introduction to session

Sarah Bowman, Lu Zhang, Gianluca Santoni

2:50pm - 3:20pm

Millisecond Functional Dynamics of RNA Polymerases Elucidated by Markov State Models

Xuhui Huang

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

3:20pm - 3:40pm

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

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

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

3:40pm - 4:00pm

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

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

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

4:00pm - 4:20pm

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

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

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

4:20pm - 4:40pm

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

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

Purdue University, W Lafayette, United States of America

4:40pm - 5:00pm

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

Vasundara Srinivasan1, Nadine Werner1, Sven Falke1, Hevilla Brognaro1, Sebastian Guenther2, Patrick Reinke2, Atia-tul- Wahab3, Iqbal Choudhary3, Alke Meents2, Christian Betzel1,4

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

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

Natalie Strynadka


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

Natalie Strynadka

UBC, Vancouver, Canada

Date: Tuesday, 17/Aug/2021
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

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

1:00pm - 2:00pmMeeting 3 - Journals: Commission on Journals open meeting
Location: Club A
Session Chair: Andrew Allen
Session Chair: Peter Raymond Strickland
Date: Wednesday, 18/Aug/2021
9:00am - 9:50amKN-18: Electron density, and its interplay with the energy and properties of molecules and solids
Location: Club A
Session Chair: Catharine Esterhuysen

Julia Contreras-Garcia


Electron density, and its interplay with the energy and properties of molecules and solids

Julia Contreras-García

Sorbonne Université-CNRS, Paris, France

10:20am - 12:45pmMS-42: Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction.
Location: Club A
Session Chair: Lars Redecke
Session Chair: Fasseli Coulibaly

Invited: Haruki Hasegawa (USA), Alexandra Ros (USA)

10:20am - 10:25am

Introduction to session

Lars Redecke, Fasseli Coulibaly

10:25am - 10:55am

Concurrent crystallization of multiple proteins in a single cell without interfering each other’s phase separation events

Haruki Hasegawa

Amgen Inc, South San Francisco, United States of America

10:55am - 11:25am

Microfluidic Tools Reducing Sample Amount in Serial Crystallography with XFELs

Alexandra Ros

Arizona State University, Tempe, United States of America

11:25am - 11:45am

MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography

Max T. B. Clabbers2,4, Susannah Holmes1, Timothy W. Muusse3, Parimala Vajjhala3, Sara J. Thygesen3, Alpeshkumar K. Malde5, Dominic J. B. Hunter3,6,7, Tristan I. Croll8, Leonie Flueckiger1, Jeffrey D. Nanson3, Md. Habibur Rahaman3, Andrew Aquila9, Mark S. Hunter9, Mengning Liang9, Chun Hong Yoon9, Jingjing Zhao2, Nadia A. Zatsepin1, Brian Abbey1, Emma Sierecki6, Yann Gambin6, Katryn J. Stacey3, Connie Darmanin1, Bostjan Kobe3,7,10, Hongyi Xu2, Thomas Ve5

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; 4Department of Biological Chemistry, University of California Los Angeles, Los Angeles, California, USA; 5Institute for Glycomics, Griffith University, Southport, Queensland, Australia.; 6EMBL Australia Node in Single Molecule Science, University of New South Wales, Kensington, New South Wales, Australia; 7Institute for Molecular Bioscience, The University of Queensland, Brisbane, Queensland, Australia; 8Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.; 9Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California, USA.; 10Australian Infectious Diseases Research Centre, The University of Queensland, Brisbane, Queensland, Australia.

11:45am - 12:05pm

The crystallomics pipeline, a shotgun approach on native proteomes to (re)discover the unsuspected

Sylvain Engilberge1,2, Olivier Lemaire3, Marie-Caroline Mueller3, Filip Leonarski3, Chia-Ying Huang1, Takashi Tomizaki1, Naohiro Matsugaki5, Antoine Royant4, Vincent Olieric1, Meitian Wang1, Tristan Wagner3

1Swiss Light Source, Paul Scherrer Institut, Forschungsstrasse 111, Villigen-PSI, 5232, Switzerland; 2European Synchrotron Radiation Facility, 38043 Grenoble, France; 3Max-Planck-Institut für Marine Mikrobiologie, Celsiusstraße 1, 28359, Bremen, Germany; 4Structural Biology Research Center, Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tsukuba, 305-0801, Japan.; 5Institut de Biologie Structurale (IBS), Universite ́ Grenoble Alpes, CEA, CNRS, 71 avenue des Martyrs, Grenoble Cedex 9, 38044, France

12:05pm - 12:25pm

Protein crystallization assisted by the crystallophore.

Eric Girard1, Zaynab Alsalman1, Adeline Robin1, Sylvain Engilberge1, Amandine Roux2, François Riobé2, Olivier Maury2

1Institut de Biologie Structurale, Grenoble, France; 2Ecole Normale Supérieure, Lyon, France

12:25pm - 12:45pm

Protein crystallisation in agarose gel, a cheap and versatile technique

Jose A. Gavira1, Fiora Artusio2, Albert Castellví3, Roberto Pisano2

1CSIC, Granada, Spain; 2Politecnico di Torino, Torino, Italy; 3Structural Biology, Molecular Biology Institute of Barcelona, Barcelona, Spain

1:00pm - 2:00pmWorkshop - Journals: Journal Author Workshop. From data to publication
Location: Club A
Session Chair: Andrew Allen
Session Chair: Michele Zema

Panelists: Elspeth Garman (Acta D); Chiara Massera (Acta E); Andrew Allen (Editor-in-Chief)

Managing editors and IUCr staff: Louise Jones (Acta D); Michele Zema (Executive Outreach Officer)

2:45pm - 5:10pmMS-49: Protein design and engineering
Location: Club A
Session Chair: Charlotte Uetrecht
Session Chair: Sheena McGowan

Invited: Elizabeth M.J. Gillam (Australia), Mauri Kostiainen (Finland)

2:45pm - 2:50pm

Introduction to session

Charlotte Uetrecht, Sheena McGowan

2:50pm - 3:20pm

Using Ancestral Sequence Reconstruction to Create Robust, Highly Expressed Proteins for Crystallography

Elizabeth M.J. Gillam1, Raine E.S. Thomson1, Stephlina A. D'Cunha1, Kurt L. Harris1, Gabriel Foley1, Mikael Boden1, Aaron G. Bart2, Emily E. Scott2

1The University of Queensland, Brisbane, Australia; 2University of Michigan, Ann Arbor, MI, Unites States

3:20pm - 3:50pm

Protein cage directed nanoparticle superlattices

Mauri Kostiainen

Aalto University, Espoo, Finland

3:50pm - 4:10pm

The bright-side and the dark-side of computational protein stabilization

Martin Marek1,2, Klara Markova1, Antonin Kunka1,2, Klaudia Chmelova1, Martin Havlasek1, Petra Babkova1,2, Sérgio Marques1,2, Michal Vasina1,2, Joan Iglesias-Planas1, Radka Chaloupkova1,2, David Bednar1,2, Zbynek Prokop1,2, Jiri Damborsky1,2

1Masaryk University, Brno, Czech Republic; 2International Clinical Research Center, St. Anne’s University Hospital Brno, Czech Republic

4:10pm - 4:30pm

Enzyme engineering by random mutagenesis: structural and functional studies of modified plant-type L-asparaginase (EcAIII)

Joanna Loch1, Agnieszka Klonecka1, Kinga Kądziołka1, Piotr Bonarek2, Jakub Barciszewski3, Krzysztof Lewiński1, Mariusz Jaskolski3,4

1Jagiellonian University, Faculty of Chemistry, Krakow, Poland; 2Jagiellonian University, Faculty of Biochemistry, Biophysics and Biotechnology, Krakow, Poland; 3Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 4Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland

4:30pm - 4:50pm

Computational design of symmetric eight and nine-bladed β-propellers

Bram Mylemans, Arnout RD Voet

KU Leuven, Heverlee, Belgium

4:50pm - 5:10pm

Structural evidence for the bleaching caused by oxygen in rsCherry

Thi Yen Hang Bui1, Benjamien Moeyaert1, Ludovic Pecqueur2, Bindu Srinivasu3, Anastassios Economou3, Marc Fontecave2, Peter Dedecker1, Luc Van Meervelt1

1Biochemistry, Molecular and Structural Biology; Department of Chemistry, KU Leuven, Belgium; 2Chemistry of Biological Processes, Collège de France, Paris, France; 3Laboratory of Molecular Bacteriology, Rega Institute, KU Leuven, Belgium

6:10pm - 7:00pmKN-21: How limitless antibodies are generated by V(D)J recombination
Location: Club A
Session Chair: Marcin Nowotny

Wei Yang


How limitless antibodies are generated by V(D)J recombination

Wei Yang1, Xuemin Chen1, Min-sung Kim2, Martin Gellert1

1National Institutes of Health, USA, Bethesda, United States of America; 2Pohang University, South Korea

Date: Thursday, 19/Aug/2021
9:00am - 9:50amKN-24: Regulation of gene expression by transcription factors and RNA-binding proteins
Location: Club A
Session Chair: Pavlína Řezáčová

 Udo Heinemann


Regulation of gene expression by transcription factors and RNA-binding proteins

Udo Heinemann

Max Delbrück Center for Molecular Medicine, Berlin, Germany

10:20am - 12:45pmMS-58: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Location: Club A
Session Chair: Christian Jelsch
Session Chair: Alexander Wlodawer

Invited: Paulina Dominiak (Poland), Maciej Kubicki (Poland)

10:20am - 10:25am

Introduction to session

Christian Jelsch, Alexander Wlodawer

10:25am - 10:55am

Experimental studies of the details of electron density distribution in a Z-DNA hexamer: new insights, new problems

Maciej Kubicki1, Krzysztof Brzezinski2, Benoit Guillot3, Mariusz Jaskolski1,2, Zbigniew Dauter4

1Faculty of Chemistry, Adam Mickiewicz University in Pozna, Poznan, Poland; 2Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 3Laboratoire de Cristallographie, Institut Jean Barriol, Université de Lorraine, Nancy, Franc; 4Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA

10:55am - 11:25am

Moving quantum crystallography from sub-atomic XRD to near-atomic 3D ED

Paulina Maria Dominiak, Michał Leszek Chodkiewicz, Barbara Gruza, Kunal Kumar Jha, Marta Kulik, Paulina Rybicka, Aleksandra Sypko

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

11:25am - 11:50am

Principles of the mechanism of interfacial activation of a lipase: open and closed states and lipid – enzyme interactions in the limbus region of Candida antarctica Lipase B

Michele Cianci

Università Politecnica Delle Marche, Ancona, Italy

11:50am - 12:15pm

Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin

University of Wuerzburg, Wuerzburg, Germany

12:15pm - 12:40pm

Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

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

1:00pm - 2:30pmECA - GIG-1: ECA - GIG-1 Young Crystallographers
Location: Club A
2:45pm - 5:10pmMS-69a: Complex crystal structures - chemical crystallography
Location: Club A
Session Chair: Marie Colmont
Session Chair: Sergey V. Krivovichev
2:45pm - 2:50pm

Introduction to session

Marie Colmont, Sergei Krivovichev

2:50pm - 3:15pm

Tellurides with monovalent Ga and In – from chains to networks

Tobias Lindemann1, Anna Isaeva2, Oliver Oeckler1

1Leipzig University, Leipzig, Germany; 2University of Amsterdam, Amsterdam, Netherlands

3:15pm - 3:40pm

Elucidation and quantification of the factors underlying bond-length variation in inorganic solids for the design of non-oxide materials with superior functional properties

Olivier C. Gagné1, Frank C. Hawthorne2, Robert M. Hazen1

1Geophysical Laboratory, Carnegie Institution for Science, 5251 Broad Branch Rd. NW, Washington D.C., 20015 USA; 2Department of Geological Sciences, University of Manitoba, 125 Dysart Rd, Winnipeg, MB, Canada

3:40pm - 4:05pm

Synthesis and investigation of the 4H and newly discovered 6H perovskite polymorphs of BaRhO3 between 7 – 22 GPa.

Sean Dusan Injac1, Yuanhui Xu1,2, Fabio Denis Romero1,3, Yuichi Shimakawa1

1Institute for Chemical Research, Kyoto University, Kyoto, Japan; 2Key Laboratory of Applied Chemistry, School of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao, P.R. China; 3Hakubi Center for Advanced Research, Kyoto University, Kyoto, Japan

4:05pm - 4:30pm

Enhancing the Chemical Flexibility of Hybrid Perovskites by Introducing Divalent Ligands

Paul J. Saines1, Lydia G. Burley1, James Beecham-Lonsdale1, Anant Kumar Srivastava1,2, Ines E. Collings3

1School of Physical Sciences, University of Kent, Canterbury, Kent, United Kingdom; 2Department of Materials Engineering, Indian Institute of Science (IISc), Bangalore, Karnataka, India; 3Centre for X-ray Analytics, Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland

4:30pm - 4:55pm

Temperature dependent structural studies of incommensurately modulated Rb2ZnCl4

Surya Rohith Kotla1, Achim Mathias Schaller1, Toms Rekis1, Sitaram Ramakrishnan1, Jin-Ke Bao1, Leila Noohinejad2, Sander Van Smaalen1, Geoffroy de Laitre3, Marc de Boissieu3

1Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, Germany; 2DESY, Notkestrasse 85, 22607 Hamburg, Germany; 3Univ. Grenoble Alpes, CNRS, Grenoble INP, BP 75, 38402 Saint Martin d'Hères Cedex, France

6:10pm - 7:00pmKN-25: A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process and the Discovery of Inhibitors
Location: Club A
Session Chair: Julie Bouckaert

Glaucius Oliva


A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process

Gabriela D Noske1, Aline Minali Nakamura1, Victor O Gawriljuk1, Rafaela S Fernandes1, Gustavo M A Lima2, Higor V D Rosa1, Humberto D Pereira1, Ana C M Zeri3, Andrey F Z Nascimento3, Marjorie C L C Freire1, Glaucius Oliva1, Andre S Godoy1

1Institute of Physics of Sao Carlos, University of Sao Paulo, Brazil; 2BioMAX, MAX IV Laboratory, Lund, Sweden; 3Brazilian Synchrotron Light Laboratory (LNLS), Campinas, Brazil

Date: Friday, 20/Aug/2021
9:00am - 9:50amKN-30: Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis
Location: Club A
Session Chair: Julie Bouckaert

Arockiasamy Arulandu


Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis

Arockiasamy Arulandu1, Akanksha Tomar1, Azeem Khan1, Sibasis Sahoo1, Muthu Sankar Aathi1, Shobhan Kuila1, Anmol Chandele1, Jawahar L Mehta2, Kottayil I Varughese3

1International Centre for Genetic Engineering and Biotechnology, New Delhi, India; 2University of Arkansas for Medical Sciences and the Central Arkansas Veterans Healthcare System, Little Rock, Arkansas, United States; 3University of Arkansas for Medical Sciences, Little Rock, Arkansas, United States.

10:20am - 12:45pmMS-74: Structural biology of receptors, signaling and membrane proteins
Location: Club A
Session Chair: Michael Parker

Invited:  Robert Keenan (USA), Isabel Moraes (UK)

10:20am - 10:25am

Introduction to session

Susan Kay Buchanan, Michael Parker

10:25am - 10:55am

Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization

Isabel Moraes1, Peter J. Judge2, Juan F. Bada Juarez2, Danny Axford3, Tristan Kwan1, Anthony Watts2

1National Physical Laboratory, Teddington, TW11 0LW, UK; 2Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK; 3Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK

10:55am - 11:25am

An ER translocon for multi-pass membrane protein biogenesis

Philip T McGilvray1, S Andrei Anghel1, Arunkumar Sundaram1, Frank Zhong1, Michael J Trnka2, James R Fuller1, Hong Hu1, Alma L Burlingame2, Robert J Keenan1

1University of Chicago, Chicago, United States of America; 2University of California, San Francisco, United States of America

11:25am - 11:45am

To eat or not to eat: Cryo-EM structure of melanocortin receptor 4 reveals mechanism of a “hunger switch” initiating satiety signaling.

Oksana Degtjarik1, Hadar Israeli1,2, Li F. Chan3, Danny Ben-Zvi2, Masha Y. Niv4, Peter J. McCormick3, Moran Shalev-Benami1

1Department of Chemical and Structural Biology, Weizmann Institute of Science, Rehovot, Israel; 2Department of Developmental Biology and Cancer Research, The Hebrew University-Hadassah Medical School, Jerusalem, Israel; 3Centre for Endocrinology, William Harvey Research Institute, Barts and the London School of Medicine, Queen Mary, University of London, Charterhouse Square, London, UK; 4Faculty of Agriculture, The Hebrew University, Israel

11:45am - 12:05pm

Unravelling the molecular architecture of the Commander assembly

Michael David Healy1, Joanna Sacharz2, Tristan Croll3, David A Stroud2, Brett M Collins1

1The University of Queensland, Brisbane, Australia; 2University of Melbourne, Melbourne, Australia; 3Cambridge Institute fo Medical Research, Cambridge, United Kingdom

12:05pm - 12:25pm

Two-component pore formation by the novel CDCL proteins ALY short and ALY long from Elizabethkingia anophelis

Bronte A Johnstone1, Sara L Lawrence2, Michelle P Christie1, Rodney K Tweten3, Craig J Morton1, Michael W Parker1,2

1Department of Biochemistry and Molecular Biology, Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville, VIC, 3010, Australia; 2ACRF Rational Drug Discovery Centre, St. Vincent’s Institute of Medical Research, Fitzroy, VIC 3065, Australia
; 3Department of Microbiology and Immunology, University of Oklahoma, Health Sciences Center, Oklahoma City, OK 73104, USA

12:25pm - 12:45pm

Mechanistic insights into the synergistic activation ofthe RXR–PXR heterodimer by endocrinedisruptor mixtures

Vanessa Delfosse1, Tiphaine Huet1, Deborah Harrus1, Meritxell Granell1, Maxime Bourguet2, Caroline Gardia-Parège3, Barbara Chiavarina3, Marina Grimaldi3, Sébastien Le Mével4, Pauline Blanc1, David Huang1, Jakub Gruszczyk1, Barbara Demeneix4, Sarah Cianférani2, Jean-Baptiste Fini4, Patrick Balaguer3, William Bourguet1

1Center for Structural Biology, Montpellier, France; 2Laboratoire de Spectrométrie de Masse Bioorganique, Strasbourg, France; 3Institut de Recherche en Cancérologie, Montpellier, France; 4Muséum National d'Histoire Naturelle, Paris, France

1:00pm - 2:30pmECA - SIG-11: ECA - SIG-11 Crystallography under Extreme Conditions
Location: Club A
2:45pm - 5:10pmMS-81: Nucleic acids and binding proteins structure and function
Location: Club A
Session Chair: Stephen Neidle
Session Chair: Charles Bond

Invited: Millie Georgiadis (USA), Liliya Yatsunyk (USA)

2:45pm - 2:50pm

Introduction to session

Stephen Neidle, Charles Bond

2:50pm - 3:20pm

Non-canonical DNA structures and their interactions with small molecule ligands

Liliya A. Yatsunyk, Dana Beseiso, Sawyer McCarthy, Erin Chen, Elizabeth Gallagher, Joanne Miao

Swarthmore College, 500 College Ave, Swarthmore, PA, United States of America

3:20pm - 3:50pm

Structural properties of Alien DNA, an alternative genetic system

Millie M. Georgiadis1, Shuichi Hoshika2, Steven Benner2

1Indiana University School of Medicine, Indianapolis, Indiana, United States of America; 2Foundation for Applied Molecular Evolution, Alachua, Florida, United States of America

3:50pm - 4:10pm

APE1 Exonuclease Distinguishes Various DNA Substrates by an Induced Space-Filling Mechanism.

Tung-Chang Liu2, Chun-Ting Lin1, Kai-Cheng Chang1, Kai-Wei Guo2, Shuying Wang3, Jhih-Wei Chu4, Yu-Yuan Hsiao2

1Department of Biological Science and Technology, National Yang Ming Chiao Tung University, Hsinchu 30068, Taiwan; 2Institute of Molecular Medicine and Bioengineering, National Chiao Tung University, Hsinchu 30068, Taiwan; 3Department of Microbiology and Immunology, College of Medicine, National Cheng Kung University, Tainan, Taiwan; 4Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Hsinchu, 30068, Taiwan

4:10pm - 4:30pm

Structural characterization of clinically reported missense mutations identified in BRCA1

Neha Mishra, Suchita Dubey, Ashok K Varma

Tata Memorial Centre Advanced Centre for Treatment, Research and Education in Cancer, Mumbai, India

4:30pm - 4:50pm

Solid-solid phase transition in adenine riboswitch crystals driven by large conformational changes induced by ligand

Jason R. Stagno1, Saminathan Ramakrishnan1, William F. Heinz2, Valentin Magidson2, Xiaobing Zuo3, Yun-Xing Wang1

1Center for Structural Biology, Centre for Cancer Research, National Cancer Institute, Frederick, MD-21702, USA.; 2Optical Microscopy and Analysis Laboratory, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA.; 3X-ray Science Division, Argonne National Laboratory, Lemont, IL 60439, USA

Molecular mechanism of self-antigen recognition by the ligand binding domain of B cell inhibitory co-receptor CD72

Nobutaka Numoto1, Kunio Hirata2, Chizuru Akatsu3, Takeshi Tsubata3, Nobutoshi Ito1

1Department of Structural Biology, Medical Research Institute, Tokyo Medical and Dental University, Tokyo, Japan; 2RIKEN SPring-8 Center, Hyogo, Japan; 3Department of Immunology, Medical Research Institute, Tokyo Medical and Dental University, Tokyo, Japan

6:10pm - 7:00pmKN-33: Overview of Global Neutron Sources, Instruments and Initiatives
Location: Club A
Session Chair: Jiri Kulda

Ken Andersen


Overview of Global Neutron Sources, Instruments and Initiatives

Ken Andersen

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

Date: Saturday, 21/Aug/2021
9:00am - 9:50amKN-34: Fabrication and Characterization of Inhomogeneity-free Polymer Gels
Location: Club A
Session Chair: Marijana Đaković

Mitsushiro Shibayama


Fabrication and characterization of inhomogeneity-free polymer gels

Mitsuhiro Shibayama1, Xiang Li2, Yui Tsuji2, Masato Ohira2

1Comprehensive Research Organization for Science and Society, Tokai, Japan; 2The University of Tokyo, Kashiwa, Japan

10:20am - 12:45pmMS-92 (34b): Structural biology of enzymes, mechanism and regulation II
Location: Club A
Session Chair: Mirjam Czjzek
10:20am - 10:50am

Structural insights into the transposition of antibiotic resistance

Georgy Smyshlyaev1,2,3, Buse Isbilir1,2, Carlos Rojas-Cordova1,2, Anna Rubio-Cosials1, Lotte Lambertsen1, Alex Bateman3, Orsolya Barabas1,2

1University of Geneva, Geneva, Switzerland; 2Structural and Computational Biology Unit, European Molecular Biology Laboratory, Heidelberg, Germany; 3European Bioinformatics Institute, European Molecular Biology Laboratory, Hinxton, UK

10:50am - 11:20am

Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA

John Horton, Jujun Zhou, Clayton Woodcock, Xing Zhang, Xiaodong Cheng

Department of Epigenetics and Molecular Carcinogenesis, The University of Texas -M.D. Anderson Cancer Center, Houston TX, USA

11:20am - 11:40am

Structural and mechanistic basis for protein glutamylation by the kinase fold

Diana R. Tomchick1, Miles H. Black1, Adam Osinski1, Krzysztof Pawłowski2, Marcin Gradowski2, Zhe Chen1, Yang Li1, Kelly A. Servage1, Vincent S. Tagliabracci1

1UT Southwestern Medical Center, Dallas, United States of America; 2Warsaw University of Life Sciences, Warsaw, Poland

11:40am - 12:00pm

Mechanism of RNA stimulated ATP hydrolysis by tick-borne encephalitis virus NS3 helicase

Paulina Duhita Anindita, Pavel Grinkevich, Marco Halbeisen, Roman Tuma, Zdenek Franta

Faculty of Science, University of South Bohemia, Ceske Budejovice, Czech Republic

12:00pm - 12:20pm

Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures

Samar Hasnain

University of Liverpool, Liverpool, United Kingdom

12:20pm - 12:40pm

Interactive GUI for the calculation of Fobs-Fobs electron density difference maps and extrapolated structure factors based on the cctbx toolbox

Elke De Zitter1, Nicolas Coquelle2, Thomas Barends3, Jacques-Philippe Colletier1

1Institut de Biologie Structurale, Université de Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France; 2Institut Laue-Langevin, 38044 Grenoble, France; 3Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, 69120 Heidelberg, Germany

2:45pm - 5:10pmMS-101 (18b): Phase transitions in complex materials (structure and magnetism) II
Location: Club A
Session Chair: Yuichi Shimakawa
Session Chair: Alexandra Gibbs
2:45pm - 3:05pm

Towards an iterative exploration of novel materials exhibting electronic phase transitions

James M. Rondinelli

Northwestern University, Evanston, United States of America

3:05pm - 3:25pm

Negative X-ray expansion in cadmium cyanide

Chloe Simone Coates1,2, Claire A. Murray3, Hanna L. B. Bostrom4, Emily M. Reynolds5, Andrew L. Goodwin2

1Department of Chemistry, Cambridge, U. K, CB2 1EW; 2Inorganic Chemistry Laboratory , Oxford, U. K., OX1 3QR; 3Diamond Light Source, Didcot, Oxfordshire OX11 0DE, U. K; 4Nanochemistry Department, Max Planck Institute for Solid State Research, Stuttgart, Germany, 70569; 5ISIS Facility, Didcot, Oxfordshire, U. K., OX11 0QX

3:25pm - 3:45pm

Crystal structure, complex phase diagram and re-entrant phase transition in NaSrPO4

Gwilherm Nénert

Malvern Panalytical, Almelo, Netherlands, The

3:45pm - 4:05pm

Crystal structure of a new polymorph of Sr2TiO4 with tetrahedral titanium

Dorota Pulmannova, Céline Besnard, Enrico Giannini

University of Geneva, Quai Ernest-Ansermet 24, 1205 Geneva, Switzerland

4:05pm - 4:25pm

Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

Kieran Jon Routledge1, Philip A.E. Murgatroyd1, John B. Claridge2, Stanislav N. Savvin3, Jonathan Alaria1

1Department of Physics, University of Liverpool, United Kingdom; 2Department of Chemistry, University of Liverpool, United Kingdom; 3Institut Laue-Lengevin, France

4:25pm - 4:45pm

Phase transitions and magnetic structures in Epsilon-Fe2O3 nanoparticles

Arnau Romaguera1, Zheng Ma1, Javier Herrero-Martín2, Catalin Popescu2, Juan Angel Sans3, Martí Gich1, Jose Luis Garcia-Muñoz1

1Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain; 2CELLS-ALBA synchrotron, Cerdanyola del Vallès, Spain; 3Instituto de Diseño para la Fabricación, Universitat Politècnica de València, Valencia, Spain

4:45pm - 5:05pm

Polytypism in layered AB2 solids

Emma Helen Wolpert1, Andrew L Goodwin2

1Department of Chemistry, Imperial College London, London, United Kingdom; 2Inorganic Chemistry, University if Oxford, Oxford, United Kingdom


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