Open AccessBALBES : a molecular‐replacement pipeline
Author(s) -
Long Fei,
Vagin Alexei A.,
Young Paul,
Murshudov Garib N.
Publication year - 2008
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444907050172
Subject(s) - protein data bank (rcsb pdb) , pipeline (software) , python (programming language) , workflow , protein data bank , computer science , database , bioinformatics , computational biology , chemistry , programming language , protein structure , biology , biochemistry
The number of macromolecular structures solved and deposited in the Protein Data Bank (PDB) is higher than 40 000. Using this information in macromolecular crystallography (MX) should in principle increase the efficiency of MX structure solution. This paper describes a molecular‐replacement pipeline, BALBES , that makes extensive use of this repository. It uses a reorganized database taken from the PDB with multimeric as well as domain organization. A system manager written in Python controls the workflow of the process. Testing the current version of the pipeline using entries from the PDB has shown that this approach has huge potential and that around 75% of structures can be solved automatically without user intervention.