CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions

Amy J Thompson; Kate M L Smith; Jack K Clegg; Jason R Price

doi:10.1107/S1600576723000298

CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions

J Appl Crystallogr. 2023 Feb 28;56(Pt 2):558-564. doi: 10.1107/S1600576723000298. eCollection 2023 Apr 1.

Authors

Amy J Thompson¹, Kate M L Smith², Jack K Clegg¹, Jason R Price³

Affiliations

¹ School of Chemistry and Molecular Biosciences, The University of Queensland, St Lucia, Queensland 4072, Australia.
² Swiss Light Source, Paul Scherrer Institute, Villigen PSI 5232, Switzerland.
³ Australian Synchrotron, ANSTO, Melbourne, 800 Blackburn Road, Clayton, Victoria 3168, Australia.

Abstract

CX-ASAP is a new open-source software project designed to greatly reduce the time required to analyse crystallographic data collected under varying conditions. Scripted in Python3, CX-ASAP can automatically refine, finalize and analyse data collections with wide-ranging temperatures, pressures etc. This is achieved using a reference structure, allowing for quick identification of problems, phase changes and even model comparison. The modular design means that new features and customized scripts can be easily added, tailoring the capabilities to the specific needs of the user. It is envisioned that CX-ASAP will help to close the growing gap between fast collection times and slow data finalization.

Keywords: CX-ASAP; computer programs; serial diffraction; serial refinement.

Grants and funding

The authors thank the University of Queensland, ANSTO, the Australian Institute of Nuclear Science and Engineering, and the Australian Research Council (grant No. DP190102036) for support. AJT thanks AINSE Limited for providing financial assistance (award No. PGRA).