Order matrix analysis of residual dipolar couplings using singular value decomposition
Order matrix analysis of residual dipolar couplings using singular value decomposition
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DOI：
10.1006/jmre.1999.1754
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发表时间：
1999-06-01
影响因子：
2.2
通讯作者：
Prestegard, JH
中科院分区：
文献类型：
--
作者：
Losonczi, JA;Andrec, M;Prestegard, JH
在部分有序溶液中测量各向异性自旋相互作用，如残余偶极耦合，可以提供有关生物分子结构的有价值的信息。虽然这些信息可以用于改进局部结构，但它可以在确定分子的远程部分的相对取向方面做出独特的贡献，这些分子在局部结构良好，但基于NOE数据连接不良。偶极耦合的Saupe顺序矩阵的分析提供了一个简洁的描述在这些情况下的局部结构片段的方向和运动特性。本文表明，通过使用奇异值分解作为一种方法来计算的顺序矩阵，主框架和顺序参数可以有效地确定，即使是一组非常有限的实验数据是可用的。分析H-1-N-15偶极耦合，测量大麦凝集素蛋白的两个结构域片段，用于说明计算方法。(C)北京：科学出版社.
The measurement of anisotropic spin interactions, such as residual dipolar couplings, in partially ordered solutions can provide valuable information on biomolecular structure. While the information can be used to refine local structure, it can make a unique contribution in determining the relative orientation of remote parts of molecules, which are locally well structured, but poorly connected based on NOE data. Analysis of dipolar couplings in terms of Saupe order matrices provides a concise description of both orientation and motional properties of locally structured fragments in these cases. This paper demonstrates that by using singular value decomposition as a method for calculating the order matrices, principal frames and order parameters can be determined efficiently, even when a very limited set of experimental data is available. Analysis of H-1-N-15 dipolar couplings, measured in a two-domain fragment of the barley lectin protein, is used to illustrate the computational method. (C) 1999 Academic Press.