The availability of intense microbeam macromolecular crystallography beamlines at third-generation synchrotron sources has enabled data collection and structure solution from microcrystals of <10 mm in size. The increased likelihood of severe radiation damage where microcrystals or particularly sensitive crystals are used forces crystallographers to acquire large numbers of data sets from many crystals of the same protein structure. The associated analysis and merging of multi-crystal data is currently a manual and time-consuming step. Here, a computer program, BLEND, that has been written to assist with and automate many of the steps in this process is described. It is demonstrated how BLEND has successfully been used in the solution of a novel membrane protein.

Microsymposia C162 are primarily command-line driven, an emphasis has been placed on ease-of-use and automation. We have developed a graphical interface for the major components of PHENIX, which currently includes phenix. refine, phenix.xtriage, comprehensive validation tools based on the Molprobity web server, Phaser, and the AutoSol, AutoBuild, AutoMR, and LigandFit automation "wizards". The Python-based framework allows new GUIs to be generated semi-automatically while preserving all of the flexibility of the command-line programs, and supports both Macintosh and Linux. Python extensions for Coot and PyMOL facilitate real-time visualization of refinement and automated model-building, and convenient viewing of results. Transitions between separate modules within PHENIX are simplified or eliminated in the GUI, reducing the amount of manual input required and avoiding the use of command-line tools. Further automation is possible with definition of standard parameter sets and input files for individual programs. Future improvements will include greater use of multiprocessing and clusters, tools for handling multiple structures in parallel, and new automation pipelines.

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