ARIA for Solution and Solid-State NMR
ARIA for Solution and Solid-State NMR
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DOI：
10.1007/978-1-61779-480-3_23
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发表时间：
2012-01-01
期刊：
影响因子：
--
通讯作者：
Nilges, Michael
中科院分区：
文献类型：
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作者：
Bardiaux, Benjamin;Malliavin, Therese;Nilges, Michael
在溶液或固态中，通过核磁共振（NMR）确定生物分子的三维结构通常需要收集距离信息。对包含该距离信息的光谱的解释是NMR结构测定中的关键步骤。在这一章中，我们提出了自动交叉峰分配和测定大分子结构的溶液和固态NMR实验的迭代分配（ARIA）程序的Ambiguity约束。虽然该程序最初是为分配核奥弗豪泽效应（NOE）共振而设计的，但它已扩展到魔角旋转（MAS）固态NMR数据的解释。本章首先详细介绍了该方案所进行的概念和程序。然后，我们描述了与ARIA 2.3和实用方面的技术的结构测定的一般策略。ARIA 2.3包括所有最近的发展，如NMR社区（CCPN）的协作计算项目的扩展集成，对数谐波距离约束潜力和对称低聚物的自动化处理的结合。
In solution or solid-state, determining the three-dimensional structure of biomoleculcs by Nuclear Magnetic Resonance (NMR) normally requires the collection of distance information. The interpretation of the spectra containing this distance information is a critical step in an NMR structure determination. In this chapter, we present the Ambiguous Restraints for Iterative Assignment (ARIA) program for automated cross-peak assignment and determination of macromolecular structure from solution and solid-state NMR experiments. While the program was initially designed for the assignment of nuclear Overhauser effect (NOE) resonances, it has been extended to the interpretation of magic-angle spinning (MAS) solid-state NMR data. This chapter first details the concepts and procedures carried out by the program. Then, we describe both the general strategy for structure determination with ARIA 2.3 and practical aspects of the technique. ARIA 2.3 includes all recent developments, such as an extended integration of the Collaborative Computing Project for the NMR community (CCPN), the incorporation of the log-harmonic distance restraint potential and an automated treatment of symmetric oligomers.