Krissinel, Eugene, Lebedev, Andrey A, Uski, Ville, Ballard, Charles B, Keegan, Ronan M, Kovalevskiy, Oleg, Nicholls, Robert A, Pannu, Navraj S, Skubak, Pavol, Berrisford, John et al (show 23 more authors)
(2022)
<i>CCP</i>4 Cloud for structure determination and project management in macromolecular crystallograpny.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 78 (Pt 9).
pp. 1079-1089.
Abstract
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.
Item Type: | Article |
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Uncontrolled Keywords: | CCP4, CCP4 Cloud, macromolecular crystallography, distributed computing, data management, project management |
Divisions: | Faculty of Health and Life Sciences Faculty of Health and Life Sciences > Institute of Systems, Molecular and Integrative Biology |
Depositing User: | Symplectic Admin |
Date Deposited: | 21 Nov 2022 09:12 |
Last Modified: | 05 Oct 2023 17:51 |
DOI: | 10.1107/S2059798322007987 |
Open Access URL: | https://scripts.iucr.org/cgi-bin/paper?ai5007 |
Related URLs: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3166291 |