Open AccessMrBUMP : an automated pipeline for molecular replacement
Author(s) -
Keegan Ronan M.,
Winn Martyn D.
Publication year - 2008
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444907037195
Subject(s) - pipeline (software) , automation , computer science , molecular replacement , data science , engineering , chemistry , programming language , protein structure , mechanical engineering , biochemistry
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.