A Pseudopotential for Improving the Packing of Ellipsoidal Protein Structures Determined from NMR Data

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• 作者：Charles D. Schwieters ; G. Marius Clore
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：May 15, 2008
• 年：2008
• 卷：112
• 期：19
• 页码：6070 - 6073
• 全文大小：213K
• 年卷期：v.112,no.19(May 15, 2008)
• ISSN：1520-5207

文摘

A pseudopotential has been introduced into NMR protein structure determination that effectively restrainsmolecular volume based on the observation that rigid, well-packed protein structures are approximatelyellipsoidal. Allowing an ellipsoidal shape is more general than the single approximately spherical shape imposedby the radius of gyration pseudopotential introduced previously. We demonstrate that this new gyrationvolume term improves structures both during the calculation of an initial unknown fold and during finalrefinement.