MrBUMP: an automated pipeline for 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. An overview of MrBUMP is given and some recent additions to its functionality are highlighted.
Keegan
Ronan M
RM
Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, England.
Winn
Martyn D
MD
D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D011755:Pyrophosphatases / Q000737:chemistry; D012984:Software
D011755:Pyrophosphatases; C020020:dUTP pyrophosphatase