CCP4 Cloud for structure determination and project management in macromolecular crystallography.

Autor: Krissinel E; Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom., Lebedev AA; Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom., Uski V; Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom., Ballard CB; Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom., Keegan RM; Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom., Kovalevskiy O; Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom., Nicholls RA; Structural Studies Division, MRC Laboratory for Structural Biology, Cambridge CB2 0QH, United Kingdom., Pannu NS; Leiden University Medical Center, 2333 ZA Leiden, The Netherlands., Skubák P; Leiden University Medical Center, 2333 ZA Leiden, The Netherlands., Berrisford J; European Bioinformatics Institute, Hinxton CB9 1SD, United Kingdom., Fando M; Institute of Protein Research, Pushchino 142290, Russian Federation., Lohkamp B; Department of Medical Biochemistry and Biophysics, Karolinska Institutet, SE-171 77 Stockholm, Sweden., Wojdyr M; Global Phasing Limited, Sheraton House, Castle Park, Cambridge CB3 0AX, United Kingdom., Simpkin AJ; Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom., Thomas JMH; Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom., Oliver C; School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT, United Kingdom., Vonrhein C; Global Phasing Limited, Sheraton House, Castle Park, Cambridge CB3 0AX, United Kingdom., Chojnowski G; European Molecular Biology Laboratory, Hamburg Unit, Notkestrasse 85, 22607 Hamburg, Germany., Basle A; Newcastle University Biosciences Institute Medical School, Newcastle upon Tyne NE2 4AX, United Kingdom., Purkiss A; Structural Biology Science Technology Platform, The Francis Crick Institute, 1 Midland Road, London NW1 1AT, United Kingdom., Isupov MN; Biosciences, University of Exeter, Stocker Road, Exeter EX4 4QD, United Kingdom., McNicholas S; York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, United Kingdom., Lowe E; Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, United Kingdom., Triviño J; Crystallographic Methods, Institute of Molecular Biology of Barcelona (IBMB-CSIC), Barcelona Science Park, Helix Building, Baldiri Reixac 15, 08028 Barcelona, Spain., Cowtan K; York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, United Kingdom., Agirre J; York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, United Kingdom., Rigden DJ; Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom., Uson I; Crystallographic Methods, Institute of Molecular Biology of Barcelona (IBMB-CSIC), Barcelona Science Park, Helix Building, Baldiri Reixac 15, 08028 Barcelona, Spain., Lamzin V; European Molecular Biology Laboratory, Hamburg Unit, Notkestrasse 85, 22607 Hamburg, Germany., Tews I; Biological Sciences, Institute for Life Sciences, University of Southampton, Southampton SO17 1BJ, United Kingdom., Bricogne G; Global Phasing Limited, Sheraton House, Castle Park, Cambridge CB3 0AX, United Kingdom., Leslie AGW; Structural Studies Division, MRC Laboratory for Structural Biology, Cambridge CB2 0QH, United Kingdom., Brown DG; Servier Research Institute in Croissy-sur-Seine, 125 Chemin de Ronde, 78290 Croissy, France.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section D, Structural biology [Acta Crystallogr D Struct Biol] 2022 Sep 01; Vol. 78 (Pt 9), pp. 1079-1089. Date of Electronic Publication: 2022 Aug 30.
DOI: 10.1107/S2059798322007987
Abstrakt: 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.
(open access.)
Databáze: MEDLINE
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