High pressure crystallography unlimited

Leonid Dubrovinsky

Protein hydrogen bond parameters as a new validation tool

Pavel Afonine, Oleg Sobolev, Nigel Moriarty, Yanting Xu, Thomas Terwilliger, Paul Adams

Integrative modeling to characterize structure and dynamics of biomolecules

Florence Tama

Community recommendations on validating cryo-EM models and data

Gerard Kleywegt

Cryo-EM Validation Metrics in EMDA

Rangana Warshamanage, Keitaro Yamashita, Garib N. Murshudov

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

Outcomes from EMDataResource model challenges

Catherine Lawson, Andriy Kryshstafovych, Wah Chiu

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

Greg Pintilie, Michael Schmid, Wah Chiu

Introduction to session

Begoña Heras, Anton V. Zavialov

Understanding viral host interactions that modulate nuclear transport and innate immunity

S. Tsimbalyuk, K.M. Smith, M.R. Edwards, J. Batra, T.P. Soares da Costa, D. Aragao, C.F. Basler, J.K. Forwood

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

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. Neville, Jennie Sjöhamn, Jacinta A. Watts, Hugo MacDermott-Opeskin, Stephen J. Fairweather, Katherine Ganio, Alex Carey Hulyer, Andrew J. Hayes, Aaron P. McGrath, Tess. R. Malcolm, Mark R. Davies, Norimichi Nomura, Iwata So, Megan L. O’Mara, Christopher A. McDevitt, Megan J. Maher

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

Jason Paxman, Julieanne Vo, Gabriella Martínez Ortiz, Makrina Totsika, Alvin Lo, Lilian Hor, Santosh Panjikar, Mark Schembri, Begoña Heras

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

Kai-En Chen, Qian Guo, Timothy A. Hill, Yi Cui, Amy K. Kendall, Natalya Leneva, Zhe Yang, David P. Fairlie, Hiroaki Suga, Lauren P. Jackson, Rohan D. Teasdale, Toby Passioura, Brett M. Collins

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

Clyde Smith, Nichole Stewart, Marta Toth, Sergei Vakulenko

The Coronavirus Structural Task Force

Andrea Thorn

Crystalline Sponge Method: Recent Updates and Applications

Makoto Fujita

Introduction to session

Santosh Panjikar, Melanie Vollmar

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

Jose Antonio Marquez

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

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

Yusuke Yamada, Akira Shinoda, Naohiro Matsugaki, Masahide Hikita, Masahiko Hiraki, Toshiya Senda

Millisecond Time-Resolved Crystallography using Film Mixing and Plunge Cooling

Matthew Jordan McLeod, Jonathan Clinger, David Moreau, Todd Holyoak, Robert Thorne

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

xia2.multiplex: a multi-crystal data analysis pipeline

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

Introduction to session

Sarah Bowman, Lu Zhang, Gianluca Santoni

Millisecond Functional Dynamics of RNA Polymerases Elucidated by Markov State Models

Xuhui Huang

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

Babak Andi, Dale F. Kreitler, Desigan Kumaran, Alexei S. Soares, Jantana Keereetaweep, Jean Jakoncic, Wuxian Shi, Martin R. Fuchs, John Shanklin, Sean McSweeney

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

Thiruselvam Viswanathan, Anurag Misra, Shailee Arya, Siu-Hong Chan, Shan Qi, Nan Dai, Luis Martinez-Sobrido, Yogesh Gupta

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

Daren Fearon, Alice Douangamath, Ailsa Powell, Alex Dias, Anthony Aimon, Jose Brandao-Neto, Louise Dunnett, Rachael Skyner, Tyler Gorrie-Stone, Warren Thompson, Frank von Delft

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

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

Vasundara Srinivasan, Nadine Werner, Sven Falke, Hevilla Brognaro, Sebastian Guenther, Patrick Reinke, Atia-tul- Wahab, Iqbal Choudhary, Alke Meents, Christian Betzel

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

Natalie Strynadka

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

Arwen R Pearson

Introduction to session

Jan Pieter Abrahams, Jiří Nováček

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

Nenad Ban

Home source for cryo-EM

Dimple Karia, Adrian Koh, Zuzana Hlavenkova, Milos Malinsky, Vojtech Dolezal, Alevtyna Yakushevska, Lingbo Yu, Abhay Kotecha

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

Joshua Hardy, Natalee Newton, Naphak Modhiran, Connor Scott, Hari Venugopal, Laura Vet, Paul Young, Roy Hall, Jody Hobson-Peters, Daniel Watterson, Fasseli Coulibaly

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

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

Mohammed Ahmad, Bhavya Jha, Sucharita Bose, Satish Tiwari, Abhisek Dwivedy, Richard Mariadasse, Ravikant Pal, Tanya Parish, J jayekanthan, Vinothkumar kutti Ragunath, Bichitra Kumar Biswal

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

Julia Contreras-García

Introduction to session

Lars Redecke, Fasseli Coulibaly

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

Haruki Hasegawa

Microfluidic Tools Reducing Sample Amount in Serial Crystallography with XFELs

Alexandra Ros

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

Max T. B. Clabbers, Susannah Holmes, Timothy W. Muusse, Parimala Vajjhala, Sara J. Thygesen, Alpeshkumar K. Malde, Dominic J. B. Hunter, Tristan I. Croll, Leonie Flueckiger, Jeffrey D. Nanson, Md. Habibur Rahaman, Andrew Aquila, Mark S. Hunter, Mengning Liang, Chun Hong Yoon, Jingjing Zhao, Nadia A. Zatsepin, Brian Abbey, Emma Sierecki, Yann Gambin, Katryn J. Stacey, Connie Darmanin, Bostjan Kobe, Hongyi Xu, Thomas Ve

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

Sylvain Engilberge, Olivier Lemaire, Marie-Caroline Mueller, Filip Leonarski, Chia-Ying Huang, Takashi Tomizaki, Naohiro Matsugaki, Antoine Royant, Vincent Olieric, Meitian Wang, Tristan Wagner

Protein crystallization assisted by the crystallophore.

Eric Girard, Zaynab Alsalman, Adeline Robin, Sylvain Engilberge, Amandine Roux, François Riobé, Olivier Maury

Protein crystallisation in agarose gel, a cheap and versatile technique

Jose A. Gavira, Fiora Artusio, Albert Castellví, Roberto Pisano

Introduction to session

Charlotte Uetrecht, Sheena McGowan

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

Elizabeth M.J. Gillam, Raine E.S. Thomson, Stephlina A. D'Cunha, Kurt L. Harris, Gabriel Foley, Mikael Boden, Aaron G. Bart, Emily E. Scott

Protein cage directed nanoparticle superlattices

Mauri Kostiainen

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

Martin Marek, Klara Markova, Antonin Kunka, Klaudia Chmelova, Martin Havlasek, Petra Babkova, Sérgio Marques, Michal Vasina, Joan Iglesias-Planas, Radka Chaloupkova, David Bednar, Zbynek Prokop, Jiri Damborsky

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

Joanna Loch, Agnieszka Klonecka, Kinga Kądziołka, Piotr Bonarek, Jakub Barciszewski, Krzysztof Lewiński, Mariusz Jaskolski

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

Bram Mylemans, Arnout RD Voet

Structural evidence for the bleaching caused by oxygen in rsCherry

Thi Yen Hang Bui, Benjamien Moeyaert, Ludovic Pecqueur, Bindu Srinivasu, Anastassios Economou, Marc Fontecave, Peter Dedecker, Luc Van Meervelt

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

Wei Yang, Xuemin Chen, Min-sung Kim, Martin Gellert

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

Udo Heinemann

Introduction to session

Christian Jelsch, Alexander Wlodawer

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

Maciej Kubicki, Krzysztof Brzezinski, Benoit Guillot, Mariusz Jaskolski, Zbigniew Dauter

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

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

Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin

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

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Introduction to session

Marie Colmont, Sergei Krivovichev

Tellurides with monovalent Ga and In – from chains to networks

Tobias Lindemann, Anna Isaeva, Oliver Oeckler

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. Gagné, Frank C. Hawthorne, Robert M. Hazen

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

Sean Dusan Injac, Yuanhui Xu, Fabio Denis Romero, Yuichi Shimakawa

Enhancing the Chemical Flexibility of Hybrid Perovskites by Introducing Divalent Ligands

Paul J. Saines, Lydia G. Burley, James Beecham-Lonsdale, Anant Kumar Srivastava, Ines E. Collings

Temperature dependent structural studies of incommensurately modulated Rb₂ZnCl₄

Surya Rohith Kotla, Achim Mathias Schaller, Toms Rekis, Sitaram Ramakrishnan, Jin-Ke Bao, Leila Noohinejad, Sander Van Smaalen, Geoffroy de Laitre, Marc de Boissieu

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

Gabriela D Noske, Aline Minali Nakamura, Victor O Gawriljuk, Rafaela S Fernandes, Gustavo M A Lima, Higor V D Rosa, Humberto D Pereira, Ana C M Zeri, Andrey F Z Nascimento, Marjorie C L C Freire, Glaucius Oliva, Andre S Godoy

Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis

Arockiasamy Arulandu, Akanksha Tomar, Azeem Khan, Sibasis Sahoo, Muthu Sankar Aathi, Shobhan Kuila, Anmol Chandele, Jawahar L Mehta, Kottayil I Varughese

Introduction to session

Susan Kay Buchanan, Michael Parker

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

Isabel Moraes, Peter J. Judge, Juan F. Bada Juarez, Danny Axford, Tristan Kwan, Anthony Watts

An ER translocon for multi-pass membrane protein biogenesis

Philip T McGilvray, S Andrei Anghel, Arunkumar Sundaram, Frank Zhong, Michael J Trnka, James R Fuller, Hong Hu, Alma L Burlingame, Robert J Keenan

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

Oksana Degtjarik, Hadar Israeli, Li F. Chan, Danny Ben-Zvi, Masha Y. Niv, Peter J. McCormick, Moran Shalev-Benami

Unravelling the molecular architecture of the Commander assembly

Michael David Healy, Joanna Sacharz, Tristan Croll, David A Stroud, Brett M Collins

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

Bronte A Johnstone, Sara L Lawrence, Michelle P Christie, Rodney K Tweten, Craig J Morton, Michael W Parker

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

Vanessa Delfosse, Tiphaine Huet, Deborah Harrus, Meritxell Granell, Maxime Bourguet, Caroline Gardia-Parège, Barbara Chiavarina, Marina Grimaldi, Sébastien Le Mével, Pauline Blanc, David Huang, Jakub Gruszczyk, Barbara Demeneix, Sarah Cianférani, Jean-Baptiste Fini, Patrick Balaguer, William Bourguet

Introduction to session

Stephen Neidle, Charles Bond

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

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

Structural properties of Alien DNA, an alternative genetic system

Millie M. Georgiadis, Shuichi Hoshika, Steven Benner

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

Tung-Chang Liu, Chun-Ting Lin, Kai-Cheng Chang, Kai-Wei Guo, Shuying Wang, Jhih-Wei Chu, Yu-Yuan Hsiao

Structural characterization of clinically reported missense mutations identified in BRCA1

Neha Mishra, Suchita Dubey, Ashok K Varma

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

Jason R. Stagno, Saminathan Ramakrishnan, William F. Heinz, Valentin Magidson, Xiaobing Zuo, Yun-Xing Wang

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

Nobutaka Numoto, Kunio Hirata, Chizuru Akatsu, Takeshi Tsubata, Nobutoshi Ito

Overview of Global Neutron Sources, Instruments and Initiatives

Ken Andersen

Fabrication and characterization of inhomogeneity-free polymer gels

Mitsuhiro Shibayama, Xiang Li, Yui Tsuji, Masato Ohira

Structural insights into the transposition of antibiotic resistance

Georgy Smyshlyaev, Buse Isbilir, Carlos Rojas-Cordova, Anna Rubio-Cosials, Lotte Lambertsen, Alex Bateman, Orsolya Barabas

Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA

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

Structural and mechanistic basis for protein glutamylation by the kinase fold

Diana R. Tomchick, Miles H. Black, Adam Osinski, Krzysztof Pawłowski, Marcin Gradowski, Zhe Chen, Yang Li, Kelly A. Servage, Vincent S. Tagliabracci

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

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

Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures

Samar Hasnain

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

Elke De Zitter, Nicolas Coquelle, Thomas Barends, Jacques-Philippe Colletier

Towards an iterative exploration of novel materials exhibting electronic phase transitions

James M. Rondinelli

Negative X-ray expansion in cadmium cyanide

Chloe Simone Coates, Claire A. Murray, Hanna L. B. Bostrom, Emily M. Reynolds, Andrew L. Goodwin

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

Gwilherm Nénert

Crystal structure of a new polymorph of Sr₂TiO₄ with tetrahedral titanium

Dorota Pulmannova, Céline Besnard, Enrico Giannini

Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

Kieran Jon Routledge, Philip A.E. Murgatroyd, John B. Claridge, Stanislav N. Savvin, Jonathan Alaria

Phase transitions and magnetic structures in Epsilon-Fe₂O₃ nanoparticles

Arnau Romaguera, Zheng Ma, Javier Herrero-Martín, Catalin Popescu, Juan Angel Sans, Martí Gich, Jose Luis Garcia-Muñoz

Polytypism in layered AB₂ solids

Emma Helen Wolpert, Andrew L Goodwin