PHENIX: a comprehensive Python-based system for macromolecular structure solution

• Published in: Acta crystallographica. Section D, Biological crystallography. Vol. 66; no. 2; pp. 213 - 221
• Main Authors: Adams, Paul D., Afonine, Pavel V., Bunkóczi, Gábor, Chen, Vincent B., Davis, Ian W., Echols, Nathaniel, Headd, Jeffrey J., Hung, Li-Wei, Kapral, Gary J., Grosse-Kunstleve, Ralf W., McCoy, Airlie J., Moriarty, Nigel W., Oeffner, Robert, Read, Randy J., Richardson, David C., Richardson, Jane S., Terwilliger, Thomas C., Zwart, Peter H.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.02.2010
• Subjects: Algorithms; BASIC BIOLOGICAL SCIENCES; Biochemistry & Molecular Biology; Biophysics; Crystallography; Crystallography, X-Ray - methods; Macromolecular Crystallography; Models, Molecular; PHENIX; Python; Research Papers; Software Design
• ISSN: 1399-0047; 0907-4449; 1399-0047
• DOI: 10.1107/S0907444909052925

Macromolecular X‐ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many of these structures because of the need for manual interpretation of complex numerical data using many software packages and the repeated use of interactive three‐dimensional graphics. PHENIX has been developed to provide a comprehensive system for macromolecular crystallographic structure solution with an emphasis on the automation of all procedures. This has relied on the development of algorithms that minimize or eliminate subjective input, the development of algorithms that automate procedures that are traditionally performed by hand and, finally, the development of a framework that allows a tight integration between the algorithms.