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: 1st Nov 2024, 12:19:46am CET

 
 
Session Overview
Session
MS-7: High troughput vs. careful planning: How to get the best data?
Time:
Sunday, 15/Aug/2021:
10:20am - 12:45pm

Session Chair: John Richard Helliwell
Session Chair: Selina Lea Sophie Storm
Location: Club H

100 1st floor

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


Session Abstract

The experimental data (diffraction intensities, EM images, etc.) are obviously the primary source for all subsequent elucidation of macromolecular structures. The highest possible quality of these data is therefore of crucial importance. Many user-friendly and automatic programs are available for measuring and quality-estimation of data obtained by various techniques, but it is sometimes not clear which factors play most important roles for the veracity and accuracy of the final structural
models. However, the tendency to perform the experiments quickly and automatically contradicts to some extent the necessity of carefully selecting the optimal experimental strategy. The presentations in this session will discuss the influence of various factors on the final result and advice how to efficiently plan experiments for obtaining optimal data, leading to stuctural models of best possible quality.

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


Introduction
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Presentations
10:20am - 10:25am
ID: 1737 / MS-7: 1
Introduction
Oral/poster

Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm



10:25am - 10:55am
ID: 1359 / MS-7: 2
Theory, computation, modelling, data, standards
Invited lecture to session
MS: High troughput vs. careful planning: How to get the best data?
Keywords: structural biology, automation, serial crystallography, controlled humidity

Next-generation Automation and Remote-access Crystallography

Aina Cohen

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

External Resource:
Video Link


10:55am - 11:25am
ID: 1011 / MS-7: 3
Theory, computation, modelling, data, standards
Invited lecture to session
MS: High troughput vs. careful planning: How to get the best data?
Keywords: macromolecular crystallography, multi-crystal, serial crystallography, SSX, high-throughput

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

Danny Axford, Sam Horrell, Robin Leslie Owen

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

External Resource:
Video Link


11:25am - 11:45am
ID: 1001 / MS-7: 4
Theory, computation, modelling, data, standards
Oral/poster
MS: High troughput vs. careful planning: How to get the best data?
Keywords: Autonomous experimentation

Towards High-Throughput Autonomous Infrared Spectromicroscopy

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

LBNL, Berkeley, United States of America

External Resource:
Video Link


11:45am - 12:05pm
ID: 674 / MS-7: 5
Theory, computation, modelling, data, standards
Oral/poster
MS: High troughput vs. careful planning: How to get the best data?
Keywords: MX data, Strategy, Low intensity, High multiplicity, Anomalous data

Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese

DECTRIS, Baden-Dättwil, Switzerland

External Resource:
Video Link


12:05pm - 12:25pm
ID: 222 / MS-7: 6
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, High troughput vs. careful planning: How to get the best data?, Data-driven discovery in crystallography
Keywords: flexible crystal, elastic crystal, automation, mechanisms, synchrotron

Exploring the mechanism of elastically flexible crystals by automatic analysis

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

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

Bibliography
Bhandary, S.; Thompson, A. J.; McMurtrie, J. C.; Clegg, J. K.; Ghosh, P.; Mangalampalli, S.; Takamizawa, S.; Chopra, D., The mechanism of bending in a plastically flexible crystal. Chem. Commun. 2020, 56, 12841-12844.
External Resource:
Video Link


ID: 686 / MS-7: 7
Bursary application
Oral/poster
MS: Automation in bio-crystallography: tools, perspectives and applications, Structural biology of enzymes, mechanism and regulation, High troughput vs. careful planning: How to get the best data?
Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: resolution, software, automation, refinement, macromolecular crystallography

Finding the optimal resolution cutoff with PAIREF

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

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

Bibliography
Malý, M., Diederichs, K., Dohnálek, J. & Kolenko, P. (2020). "Paired refinement under the control of PAIREF" IUCrJ 7, pp. 681–692.

Kolenko, P., Stránský, J., Kovaľ, T., Malý, M., Dohnálek, J. “SHELiXir: Automation of experimental phasing procedures using SHELX C/D/E” J. Appl. Cryst. - accepted for publication
External Resource:
Video Link


 
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