Web-Ice: integrated data collection and analysis for macromolecular crystallography

Abstract

New software tools are introduced to facilitate diffraction experiments involving large numbers of crystals. While existing programs have long provided a framework for lattice indexing, Bragg spot integration, and symmetry determination, these initial data processing steps often require significant manual effort. This limits the timely availability of data analysis needed for high-throughput procedures, including the selection of the best crystals from a large sample pool, and the calculation of optimal data collection parameters to assure complete spot coverage with minimal radiation damage. To make these protocols more efficient, a network of software applications and application servers has been developed, collectively known asWeb-Ice. When the package is installed at a crystallography beamline, a programming interface allows the beamline control software (e.g. Blu-Ice,DCSS) to trigger data analysis automatically. Results are organized based on a list of samples that the user provides, and are examined within a Web page, accessible both locally at the beamline and remotely. Optional programming interfaces permit the user to control data acquisition through the Web browser. The system as a whole is implemented to support multiple users and multiple processors, and can be expanded to provide additional scientific functionality.Web-Icehas a distributed architecture consisting of several stand-alone software components working togetherviaa well defined interface. Other synchrotrons or institutions may integrate selected components or the whole ofWeb-Icewith their own data acquisition software. Updated information about current developments may be obtained at http://smb.slac.stanford.edu/research/developments/webice.