XXV General Assembly and Congress of the International Union of Crystallography - IUCr 2021

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).

Session

MS-17: Automation in bio-crystallography: tools, perspectives and applications

Time:

Monday, 16/Aug/2021:

10:20am - 12:45pm

Session Chair: Santosh Panjikar
Session Chair: Melanie Vollmar

Location: Club A

170 1st floor

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

Session Abstract

Automation in macromolecular crystallography from crystallisation, to crystal harvesting, sample mounting, data collection and data analysis as well as data management for large scale unattended and automated data collection.

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.

Introduction

Presentations

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

External Resource:

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

External Resource:

11:25am - 11:45am

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

Yusuke Yamada^1,2, Akira Shinoda¹, Naohiro Matsugaki^1,2, Masahide Hikita^1,2, Masahiko Hiraki^2,3, Toshiya Senda^1,2

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

External Resource:

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

External Resource:

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

External Resource:

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

External Resource:

Conference Agenda