The Computational Crystallography Initiative (CCI) is part of the Physical Biosciences Division at Lawrence Berkeley National Laboratory. The focus of the initiative is the development of computational tools for high-throughput structure determination.

One of our primary goals is the creation of a novel software package called PHENIX (Python-based Hierarchical Environment for Integrated Xtallography). This software is being developed as part of an international collaboration, funded by NIH and headed by the CCI group. Those currently involved are: Tom Terwilliger (Los Alamos National Laboratory), Randy Read (University of Cambridge, U.K.), Tom Ioerger and Jim Sacchettini (Texas A&M University).

The availability of the PHENIX program in the future will be important for Structural Genomics projects, which require automated structure solution to analyze large volumes of data. The CCI is therefore part of the Berkeley Structural Genomics Center. Our role is to provide the computational tools to rapidly solve structures once the experimental data has been collected.

In order to facilitate the development of PHENIX we are creating a programming toolbox that contains fast, portable C++ code for many of the basic algorithms used in X-ray crystallography. This Computational Crystallography toolbox (cctbx) is also intended to allow other developers to efficiently implement crystallographic applications that exploit modern programming techniques. The cctbx is now available as an open-source package at SourceForge. The code is designed with an open and flexible architecture to promote extendibility and easy incorporation into other software environments.