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CCP4 Cloud for structure determination and project management in macromolecular crystallography

Lookup NU author(s): Dr John Berrisford, Maria Fando, Dr Arnaud Basle



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at the cost of increasing data volumes. This is due to the deployment of modern high-speed, high-resolution detectors, the increased complexity and variety of crystallographic software, the use of extensive databases and high-performance computing. This limits what can be accomplished with personal, offline, computing equipment in terms of both productivity and maintainability. There is also an issue of long-term data maintenance and availability of structure-solution projects as the links between experimental observations and the final results deposited in the PDB. In this article, CCP4 Cloud, a new front-end of the CCP4 software suite, is presented which mitigates these effects by providing an online, cloud-based environment for crystallographic computation. CCP4 Cloud was developed for the efficient delivery of computing power, database services and seamless integration with web resources. It provides a rich graphical user interface that allows project sharing and long-term storage for structure-solution projects, and can be linked to data-producing facilities. The system is distributed with the CCP4 software suite version 7.1 and higher, and an online publicly available instance of CCP4 Cloud is provided by CCP4.

Publication metadata

Author(s): Krissinel E, Lebedev AA, Uski V, Ballard CB, Keegan RM, Kovalevskiy O, Nicholls RA, Pannu NS, Skubak P, Berrisford J, Fando M, Lohkamp B, Wojdyr M, Simpkin AJ, Thomas JMH, Oliver C, Vonrhein C, Chojnowski G, Basle A, Purkiss A, Isupov MN, McNicholas S, Lowe E, Trivino J, Cowtan K, Agirre J, Rigden DJ, Uson I, Lamzin V, Tews I, Bricogne G, Leslie AGW, Brown DG

Publication type: Article

Publication status: Published

Journal: Acta Crystallographica. Section D, Structural Biology

Year: 2022

Volume: 78

Issue: 9

Pages: 1079-1089

Print publication date: 01/09/2022

Acceptance date: 08/08/2022

Date deposited: 07/10/2022

ISSN (electronic): 2059-7983

Publisher: Wiley-Blackwell Publishing, Inc.


DOI: 10.1107/S2059798322007987

PubMed id: 36048148


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Funder referenceFunder name
TKI 16219