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PHENIX:一个基于Python的用于大分子结构解析的综合系统。

PHENIX: a comprehensive Python-based system for macromolecular structure solution.

作者信息

Adams Paul D, Afonine Pavel V, Bunkóczi Gábor, Chen Vincent B, Davis Ian W, Echols Nathaniel, Headd Jeffrey J, Hung Li-Wei, Kapral Gary J, Grosse-Kunstleve Ralf W, McCoy Airlie J, Moriarty Nigel W, Oeffner Robert, Read Randy J, Richardson David C, Richardson Jane S, Terwilliger Thomas C, Zwart Peter H

机构信息

Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.

出版信息

Acta Crystallogr D Biol Crystallogr. 2010 Feb;66(Pt 2):213-21. doi: 10.1107/S0907444909052925. Epub 2010 Jan 22.


DOI:10.1107/S0907444909052925
PMID:20124702
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2815670/
Abstract

Macromolecular X-ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many of these structures because of the need for manual interpretation of complex numerical data using many software packages and the repeated use of interactive three-dimensional graphics. PHENIX has been developed to provide a comprehensive system for macromolecular crystallographic structure solution with an emphasis on the automation of all procedures. This has relied on the development of algorithms that minimize or eliminate subjective input, the development of algorithms that automate procedures that are traditionally performed by hand and, finally, the development of a framework that allows a tight integration between the algorithms.

摘要

大分子X射线晶体学通常用于在分子水平上理解生物过程。然而,由于需要使用许多软件包对复杂的数值数据进行人工解读,以及反复使用交互式三维图形,求解和完成许多此类结构仍需要大量的时间和精力。PHENIX的开发旨在提供一个全面的大分子晶体学结构解析系统,重点是所有程序的自动化。这依赖于以下几个方面的发展:尽量减少或消除主观输入的算法、使传统上手工执行的程序自动化的算法,以及允许这些算法紧密集成的框架。

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本文引用的文献

[1]
MolProbity: all-atom structure validation for macromolecular crystallography.

Acta Crystallogr D Biol Crystallogr. 2010-1

[2]
electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation.

Acta Crystallogr D Biol Crystallogr. 2009-10

[3]
Recent developments in phasing and structure refinement for macromolecular crystallography.

Curr Opin Struct Biol. 2009-10

[4]
Averaged kick maps: less noise, more signal... and probably less bias.

Acta Crystallogr D Biol Crystallogr. 2009-9

[5]
Recognition of an intra-chain tandem 14-3-3 binding site within PKCepsilon.

EMBO Rep. 2009-9

[6]
Automatic multiple-zone rigid-body refinement with a large convergence radius.

J Appl Crystallogr. 2009-8-1

[7]
Decision-making in structure solution using Bayesian estimates of map quality: the PHENIX AutoSol wizard.

Acta Crystallogr D Biol Crystallogr. 2009-6

[8]
Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules.

Acta Crystallogr D Biol Crystallogr. 2009-6

[9]
Phaser crystallographic software.

J Appl Crystallogr. 2007-8-1

[10]
Crystallographic model quality at a glance.

Acta Crystallogr D Biol Crystallogr. 2009-3

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