PHENIX: building new software for automated crystallographic structure determination

Acta Cryst. (2002). D58, 1948–1954

Paul D. Adams, Ralf W. Grosse-Kunstleve, Li-Wei Hung, Thomas R. Ioerger, Airlie J. McCoy, Nigel W. Moriarty, Randy J. Read, James C. Sacchettini, Nicholas K. Sauter and Thomas C. Terwilliger

The PHENIX software, a new open system for automated crystallography, is described. The software is based on modern computational concepts and tools including object-oriented programming and the Python high-level scripting language. This architecture, in combination with a sophisticated graphical environment, allows users to rapidly develop complex algorithms interactively without the need for time-consuming programming. Software developers can use the same infrastructure to integrate new software into the system. PHENIX also makes use of distributed computing and automated data management, features important for high-throughput crystallography. Many of the components of the system are general and can easily be applied to other areas of structural biology.