This project comprises the final computational steps for the determination of the structures of novel crystalline bacterial proteins of unknown function identified by genomic sequencing. It relies on the data collected at the Advanced Photon source at Argonne, and precedes the functional and structural analysis steps. The project is divided into three steps: phase determination, initial model building, and model refinement. The goal is to apply current state-of-the-art computational tools to allow postdoctoral level scientists under the supervision of the PI of this proposal and her colleagues (Howard, Poljak, and Gilliland) to complete all three steps for three to four proteins per year per investigator. Reliance upon multi-wavelength anomalous diffraction (MAD) methods as the primary source of experimental phasing information, and upon the most current automated procedures of model building and refinement, is the planned approach to attain this high level of productivity. If MAD phasing cannot be used, the SIR/SAS, Mir and other methods would then be employed. Continuous assessment of progress on the various proteins under study and alteration of priorities as needed will be employed to help increase throughput.
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