Automated search-model discovery and preparation for structure solution by molecular replacement.
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.
Keegan
Ronan M
RM
Computational Science and Engineering Department, CCLRC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, England.
Winn
Martyn D
MD
D000595:Amino Acid Sequence; D001331:Automation; D019295:Computational Biology; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D008954:Models, Biological; D008958:Models, Molecular; D008969:Molecular Sequence Data; D011506:Proteins / Q000737:chemistry*; D012985:Software Design; D040681:Structural Homology, Protein
D011506:Proteins