xia2.multiplex : a multi-crystal data-analysis pipeline

DOI: 10.1107/S2059798322004399

Authors: Richard J. Gildea (Diamond Light Source) , James Beilsten-Edmands (Diamond Light Source) , Danny Axford (Diamond Light Source) , Sam Horrell (Diamond Light Source; Research Complex at Harwell) , Pierre Aller (Diamond Light Source) , James Sandy (Diamond Light Source) , Juan Sanchez-Weatherby (Diamond Light Source) , C. David Owen (Diamond Light Source; Research Complex at Harwell) , Petra Lukacik (Diamond Light Source; Research Complex at Harwell) , Claire Strain-Damerell (Diamond Light Source; Research Complex at Harwell) , Robin L. Owen (Diamond Light Source) , Martin A. Walsh (Diamond Light Source; Research Complex at Harwell) , Graeme Winter (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Structural Biology , VOL 78

State: Published (Approved)
Published: June 2022
Diamond Proposal Number(s): 26986 , 27088

Abstract: In macromolecular crystallography, radiation damage limits the amount of data that can be collected from a single crystal. It is often necessary to merge data sets from multiple crystals; for example, small-wedge data collections from micro-crystals, in situ room-temperature data collections and data collection from membrane proteins in lipidic mesophases. Whilst the indexing and integration of individual data sets may be relatively straightforward with existing software, merging multiple data sets from small wedges presents new challenges. The identification of a consensus symmetry can be problematic, particularly in the presence of a potential indexing ambiguity. Furthermore, the presence of non-isomorphous or poor-quality data sets may reduce the overall quality of the final merged data set. To facilitate and help to optimize the scaling and merging of multiple data sets, a new program, xia2.multiplex, has been developed which takes data sets individually integrated with DIALS and performs symmetry analysis, scaling and merging of multi-crystal data sets. xia2.multiplex also performs analysis of various pathologies that typically affect multi-crystal data sets, including non-isomorphism, radiation damage and preferential orientation. After the description of a number of use cases, the benefit of xia2.multiplex is demonstrated within a wider autoprocessing framework in facilitating a multi-crystal experiment collected as part of in situ room-temperature fragment-screening experiments on the SARS-CoV-2 main protease.

Journal Keywords: xia2.multiplex; multi-crystal data sets; data processing; data analysis; partial data sets; SARS-CoV-2

Diamond Keywords: COVID-19; Viruses

Subject Areas: Information and Communication Technology, Biology and Bio-materials


Instruments: I24-Microfocus Macromolecular Crystallography

Added On: 19/05/2022 09:19

Documents:
Acta Crystallographica Section D - 2022 - Gildea - xia2 multiplex a multi%E2%80%90crystal data%E2%80%90analysis pipeline.pdf

Discipline Tags:

Pathogens Infectious Diseases Health & Wellbeing Information & Communication Technologies Structural biology Data processing Life Sciences & Biotech

Technical Tags:

Diffraction Macromolecular Crystallography (MX)