Comprehensive Automation for NMR Structure Determination of Proteins
Comprehensive Automation for NMR Structure Determination of Proteins
复制标题
DOI：
10.1007/978-1-61779-480-3_22
复制
发表时间：
2012-01-01
期刊：
影响因子：
--
通讯作者：
Herrmann, Torsten
中科院分区：
文献类型：
--
作者：
Guerry, Paul;Herrmann, Torsten
本章概述了使用UNTO协议通过核磁共振（NMR）进行自动蛋白质结构测定，该协议可实现所有NMR数据分析步骤的高度自动化。四个已建立的算法，即用于序列特异性共振分配的MATCH算法、用于侧链共振分配的ASCAN算法、用于NOE分配的CANDID算法和用于NMR谱中信号识别的ATNOS算法，被组装成三个主要的UNIO NMR数据分析组件（MATCH、ATNOS/ASCAN和ATNOS/CANDID），通过特别直观、灵活且功能强大的图形用户界面（GUI）进行访问。UNIO被设计为独立工作或与其他NMR软件联合工作。用于序列特异性骨架、侧链和NOE分配的主要数据分析组件可以单独运行或不按顺序运行。在各个阶段的用户干预是鼓励和flicilated的图形工具，包括准备，分析，验证，并随后提出的NMR结构。
This chapter gives an overview of automated protein structure determination by nuclear magnetic resonance (NMR) with the UNTO protocol that enables high to full automation of all NMR data analysis steps involved. Four established algorithms, namely, the MATCH algorithm for sequence-specific resonance assignment, the ASCAN algorithm for side-chain resonance assignment, the CANDID algorithm for NOE assignment, and the ATNOS algorithm for signal identification in NMR spectra, are assembled into three principal UNIO NMR data analysis components (MATCH, ATNOS/ASCAN, and ATNOS/CANDID) that are accessed thanks to a particularly intuitive and flexible, yet powerful graphical user interface (GUI). UNIO is designed to work independently or in association with other NMR software. The principal data analysis components for sequence-specific backbone, side-chain and NOE assignment may be run separately or out of sequence. User-intervention at individual stages is encouraged and flicilitated by graphical tools included for the preparation, analysis, validation, and subsequent presentation of the NMR structure.