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CCP4 Cloud for structure determination and project management in macromolecular crystallography.
journal contributionposted on 2022-09-05, 10:27 authored by Eugene Krissinel, Andrey A Lebedev, Ville Uski, Charles B Ballard, Ronan M Keegan, Oleg Kovalevskiy, Robert A Nicholls, Navraj S Pannu, Pavol Skubák, John Berrisford, Maria Fando, Bernhard Lohkamp, Marcin Wojdyr, Adam J Simpkin, Jens MH Thomas, Christopher Oliver, Clemens Vonrhein, Grzegorz Chojnowski, Arnaud Basle, Andrew Purkiss, Michail N Isupov, Stuart McNicholas, Edward Lowe, Josep Triviño, Kevin Cowtan, Jon Agirre, Daniel J Rigden, Isabel Uson, Victor Lamzin, Ivo Tews, Gerard Bricogne, Andrew GW Leslie, David G Brown
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.