CCP4 Cloud for structure determination and project management in macromolecular crystallography

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 M H Thomas, Christopher Oliver, Clemens Vonrhein, Grzegorz Chojnowski, Arnaud Basle, Andrew PurkissMichail N Isupov, Stuart McNicholas, Edward Lowe, Josep Triviño, Kevin Cowtan, Jon Agirre, Daniel J Rigden, Isabel Uson, Victor Lamzin, Ivo Tews, Gerard Bricogne, Andrew G W Leslie, David G Brown

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)1079-1089
Number of pages11
JournalActa crystallographica. Section D, Structural biology
Volume78
Issue numberPt 9
DOIs
Publication statusPublished - 1 Sep 2022

Keywords

  • Cloud Computing
  • Crystallography, X-Ray
  • Macromolecular Substances/chemistry
  • Software

Cite this