CCP 4 Cloud for structure determination and project management in macromolecular crystallography
Acta Crystallographica Section D Structural Biology, vol. 78, 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.
Authors 31
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Science and Technology Facilities Council
Affiliation as printed
Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom
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Science and Technology Facilities Council
Affiliation as printed
Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom
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Science and Technology Facilities Council
Affiliation as printed
Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom
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Science and Technology Facilities Council
Affiliation as printed
Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom
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Science and Technology Facilities Council
Affiliation as printed
Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom
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Science and Technology Facilities Council
Affiliation as printed
Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom
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Pavol Skubák Aachen
Leiden University Medical Center
Affiliation as printed
Leiden University Medical Center, 2333 ZA Leiden, The Netherlands
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European Bioinformatics Institute
Affiliation as printed
European Bioinformatics Institute, Hinxton CB9 1SD, United Kingdom
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Institute of Protein Research · University of Southampton · Newcastle University
Affiliation as printed
Institute of Protein Research, Pushchino 142290, Russian Federation
Biological Sciences, Institute for Life Sciences, University of Southampton, Southampton SO17 1BJ, United Kingdom
Translational and Clinical Research Institute, Newcastle University, Framlington Place, Newcastle upon Tyne NE2 4HH, United Kingdom
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Affiliation as printed
Department of Medical Biochemistry and Biophysics, Karolinska Institutet, SE-171 77 Stockholm, Sweden
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Global Phasing (United Kingdom)
Affiliation as printed
Global Phasing Limited, Sheraton House, Castle Park, Cambridge CB3 0AX, United Kingdom
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Affiliation as printed
Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom
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Affiliation as printed
Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom
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Affiliation as printed
School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT, United Kingdom
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Global Phasing (United Kingdom)
Affiliation as printed
Global Phasing Limited, Sheraton House, Castle Park, Cambridge CB3 0AX, United Kingdom
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European Molecular Biology Laboratory · European Molecular Biology Laboratory
Affiliation as printed
European Molecular Biology Laboratory, Hamburg Unit, Notkestrasse 85, 22607 Hamburg, Germany
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Affiliation as printed
Newcastle University Biosciences Institute Medical School, Newcastle upon Tyne NE2 4AX, United Kingdom
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Affiliation as printed
Structural Biology Science Technology Platform, The Francis Crick Institute, 1 Midland Road, London NW1 1AT, United Kingdom
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Affiliation as printed
Biosciences, University of Exeter, Stocker Road, Exeter EX4 4QD, United Kingdom
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Affiliation as printed
York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, United Kingdom
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Affiliation as printed
Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, United Kingdom
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Consejo Superior de Investigaciones Científicas · Institut de Biologia Molecular de Barcelona · Parc Científic de Barcelona
Affiliation as printed
Crystallographic Methods, Institute of Molecular Biology of Barcelona (IBMB-CSIC), Barcelona Science Park, Helix Building, Baldiri Reixac 15, 08028 Barcelona, Spain
Crystallographic Methods, Institute of Molecular Biology of Barcelona (IBMB–CSIC), Barcelona Science Park, Helix Building, Baldiri Reixac 15, 08028 Barcelona, Spain
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Affiliation as printed
York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, United Kingdom
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Affiliation as printed
York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, United Kingdom
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Affiliation as printed
Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom
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Institució Catalana de Recerca i Estudis Avançats · Consejo Superior de Investigaciones Científicas · Institut de Biologia Molecular de Barcelona · Parc Científic de Barcelona
Affiliation as printed
Crystallographic Methods, Institute of Molecular Biology of Barcelona (IBMB-CSIC), Barcelona Science Park, Helix Building, Baldiri Reixac 15, 08028 Barcelona, Spain
Crystallographic Methods, Institute of Molecular Biology of Barcelona (IBMB–CSIC), Barcelona Science Park, Helix Building, Baldiri Reixac 15, 08028 Barcelona, Spain
ICREA: Institució Catalana de Recerca i Estudis Avançats, Pg. Lluis Companys 23, 08010 Barcelona, Spain
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European Molecular Biology Laboratory · European Molecular Biology Laboratory
Affiliation as printed
European Molecular Biology Laboratory, Hamburg Unit, Notkestrasse 85, 22607 Hamburg, Germany
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Affiliation as printed
Biological Sciences, Institute for Life Sciences, University of Southampton, Southampton SO17 1BJ, United Kingdom
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Global Phasing (United Kingdom)
Affiliation as printed
Global Phasing Limited, Sheraton House, Castle Park, Cambridge CB3 0AX, United Kingdom
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Affiliation as printed
Structural Studies Division, MRC Laboratory for Structural Biology, Cambridge CB2 0QH, United Kingdom
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Affiliation as printed
Servier Research Institute in Croissy-sur-Seine, 125 Chemin de Ronde, 78290 Croissy, France
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