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Persistent URL http://purl.org/net/epubs/work/37300
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Record Id 37300
Title Automated search-model discovery and preparation for structure solution by molecular replacement
Abstract A novel automation pipeline for macromolecular structure solution by molecular replacement is described. There is a special emphasis on the discovery and preparation of a large number of search models, all of which can be passed to the core molecular-replacement programs. For routine molecular-replacement problems, the pipeline automates what a crystallographer might do and its value is simply one of convenience. For more difficult cases, the pipeline aims to discover the particular template structure and model edits required to produce a viable search model and may succeed in finding an efficacious combination that would be missed otherwise. The pipeline is described in detail and a number of examples are given. The examples are chosen to illustrate successes in real crystallography problems and also particular features of the pipeline. It is concluded that exploring a range of search models automatically can be valuable in many cases.
Organisation CCLRC , CSE , CCP4
Keywords Biology , protein crystallography , automation
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Language English (EN)
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Journal Article Acta Crystallogr D 63, no. 4 (2007): 447-457. doi:10.1107/S0907444907002661 2007