Keegan Ronan M, Winn Martyn D
Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, England.
Acta Crystallogr D Biol Crystallogr. 2008 Jan;64(Pt 1):119-24. doi: 10.1107/S0907444907037195. Epub 2007 Dec 5.
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.
本文描述了一种用于通过分子置换解决大分子结构的新型自动化流程。特别强调了大量搜索模型的发现和准备，所有这些模型都可以传递给核心分子置换程序。对于常规的分子置换问题，该流程将晶体学家可能进行的操作自动化，其价值仅仅在于便利性。对于更困难的情况，该流程旨在发现生成可行搜索模型所需的特定模板结构和模型编辑，并可能成功找到否则会被遗漏的有效组合。文中给出了MrBUMP的概述，并突出了其功能的一些最新添加内容。
