COMPUTING FOR CHALLENGING SAMPLES

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The computational research and development is focused on the computational needs associated with challenging cases of macromolecular crystallography, including small and weakly diffracting crystals, radiation sensitive crystals and large unit cells. Problematic crystals also require special data collection strategies and the beamline with readily reconfigurable optical characteristics. The priorities in computational core were mostly given to the increase of the productivity of our beamlines. We were committed to continuation of the development of the CONSOLE beamline control system; a lot of efforts were dedicated to make many control functions more user's friendly and/or completely automated. Second, we continued and made a lot of progress in the design and implementation of new software to deal with the optimal data collection strategy.