[NMR paper] A Community Resource of Experimental Data for NMR - X-ray Crystal Structure Pairs.

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A Community Resource of Experimental Data for NMR - X-ray Crystal Structure Pairs.

Related Articles A Community Resource of Experimental Data for NMR - X-ray Crystal Structure Pairs.

Protein Sci. 2015 Aug 21;

Authors: Everett J, Tejero R, Murthy SB, Acton TB, Aramini JM, Baran MC, Benach J, Cort JR, Eletsky A, Forouhar F, Guan R, Kuzin AP, Lee HW, Liu G, Mani R, Mao B, Mills JL, Montelione AF, Pederson K, Powers R, Ramelot T, Rossi P, Seetharaman J, Snyder D, Swapna GV, Vorobiev SM, Wu Y, Xiao R, Yang Y, Arrowsmith CH, Hunt J, Kennedy MA, Prestegard JH, Szyperski T, Tong L, Montelione GT

Abstract
We have developed an on-line NMR/X-ray Structure Pair Data Repository. The NIGMS Protein Structure Initiative (PSI) has provided many valuable reagents, 3D structures, and technologies for structural biology. The Northeast Structural Genomics Consortium was one of several PSI centers. NESG used both X-ray crystallography and NMR spectroscopy for protein structure determination. A key goal of the PSI was to provide experimental structures for at least one representative of each of hundreds of targeted protein domain families. In some cases, structures for identical (or nearly identical) constructs were determined by both NMR and X-ray crystallography. NMR spectroscopy and X-ray diffraction data for 41 of these "NMR/X-ray" structure pairs determined using conventional triple-resonance NMR methods with extensive sidechain resonance assignments have been organized in an on-line NMR/X-ray Structure Pair Data Repository. In addition, several NMR data sets for perdeuterated, methyl-protonated protein samples are included in this repository. As an example of the utility of this repository, these data were used to revisit questions about the precision and accuracy of protein NMR structures first outlined by Levy and co-workers several years ago [Andrec M, Snyder DA, Zhou Z, Young J, Montelione GT, Levy, R. (2007) PROTEINS 69: 449 - 465]. These results demonstrate that the agreement between NMR and X-ray crystal structures is improved using modern methods of protein NMR spectroscopy. The NMR/X-ray Structure Pair Data Repository will provide a valuable resource for new computational NMR methods development. This article is protected by copyright. All rights reserved.


PMID: 26293815 [PubMed - as supplied by publisher]



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