Long Fei, Vagin Alexei A, Young Paul, Murshudov Garib N
York Structural Biology Laboratory, Chemistry Department, University of York, Heslington, York, England.
Acta Crystallogr D Biol Crystallogr. 2008 Jan;64(Pt 1):125-32. doi: 10.1107/S0907444907050172. Epub 2007 Dec 5.
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.
在蛋白质数据库(PDB)中解析并存储的大分子结构数量超过了40000个。原则上,在大分子晶体学(MX)中使用这些信息应能提高MX结构解析的效率。本文描述了一种分子置换流程BALBES,它大量使用了这个数据库。它使用了一个从PDB获取的经过重组的数据库,该数据库具有多聚体以及结构域组织。用Python编写的系统管理器控制着该流程的工作流程。使用PDB中的条目对该流程的当前版本进行测试表明,这种方法具有巨大潜力,约75%的结构无需用户干预即可自动解析。