Quantitative Evaluation of Experimental NMR Restraints

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• 作者：Sander B. Nabuurs ; Chris A. E. M. Spronk ; Elmar Krieger ; Hans Maassen ; Gert Vriend ; and Geerten W. Vuister
• 刊名：Journal of the American Chemical Society
• 出版年：2003
• 出版时间：October 1, 2003
• 年：2003
• 卷：125
• 期：39
• 页码：12026 - 12034
• 全文大小：311K
• 年卷期：v.125,no.39(October 1, 2003)
• ISSN：1520-5126

文摘

Nuclear Overhauser effect (NOE) data are an indispensable source of structural information inbiomolecular structure determination by NMR spectroscopy. The number and type of experimental restraintsused in the structure calculation and the RMS deviation of the restraints are usually reported. We presenta new method for quantifying the information contained in the experimental NMR restraints. The methodis based on a description of the structure in distance space and concepts derived from information theory.It allows for an objective description of the amount of available experimental information, which we showto be related to the positional uncertainty of the NMR ensemble. The measure of information presented isnot affected by redundancy in the experimental restraints. Using various examples, we show that the methodsuccessfully identifies the crucial restraints in a structure determination: those restraints that are bothimportant and unique. Finally, we demonstrate that the method can detect a wider range of redundancy inexperimental datasets when compared to currently available methods. Because our method describes thequantitative evaluation of experimental NMR restraints, we propose the acronym QUEEN.