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Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
Acta Crystallographica Section D ( IF 2.2 ) Pub Date : 2019-10-02 , DOI: 10.1107/s2059798319011471
Dorothee Liebschner 1 , Pavel V Afonine 1 , Matthew L Baker 2 , Gábor Bunkóczi 3 , Vincent B Chen 4 , Tristan I Croll 3 , Bradley Hintze 4 , Li Wei Hung 5 , Swati Jain 4 , Airlie J McCoy 3 , Nigel W Moriarty 1 , Robert D Oeffner 3 , Billy K Poon 1 , Michael G Prisant 4 , Randy J Read 3 , Jane S Richardson 4 , David C Richardson 4 , Massimo D Sammito 3 , Oleg V Sobolev 1 , Duncan H Stockwell 3 , Thomas C Terwilliger 5 , Alexandre G Urzhumtsev 6 , Lizbeth L Videau 4 , Christopher J Williams 4 , Paul D Adams 1
Affiliation  

Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.

中文翻译:

使用 X 射线、中子和电子测定大分子结构:Phenix 的最新进展。

衍射(X 射线、中子和电子)和电子冷冻显微镜是确定三维大分子结构的有力方法,这是了解生物过程和开发新的疾病疗法所必需的。这些技术的整体结构-解决方案工作流程相似,但存在细微差别,因为简化的实验数据的属性不同。因此,应针对每种方法定制用于结构测定的软件工具。Phenix 是一个用于大分子结构测定的综合软件包,可以处理来自任何这些技术的数据。使用 Phoenix 执行的任务包括数据质量评估、地图改进、模型构建、验证/重建/细化周期和沉积。每个工具都适合实验数据的类型。Phoenix 的设计强调程序的自动化,尽可能减少重复且耗时的手动任务,同时选择默认参数以鼓励最佳实践。图形用户界面提供对Phenix的许多命令行功能的访问,并简化了程序之间的转换、项目跟踪和先前任务的重新运行。
更新日期:2019-11-01
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