title: A community resource of experimental data for NMR / X-ray crystal structure pairs.
abstract: We have developed an online 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 online 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 coworkers several years ago (Andrec et al., Proteins 2007;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.
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: John K
authors: JK
authors: Everett
authors: Departamento De Química Física, Universidad De Valencia, Valencia, Spain.
authors: Roberto
authors: R
authors: Tejero
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Sarath B K
authors: SB
authors: Murthy
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Thomas B
authors: TB
authors: Acton
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: James M
authors: JM
authors: Aramini
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Michael C
authors: MC
authors: Baran
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: Jordi
authors: J
authors: Benach
authors: Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington, 99354, USA.
authors: John R
authors: JR
authors: Cort
authors: Department of Chemistry, The State University of New York at Buffalo, and Northeast Structural Genomics Consortium, Buffalo, New York, 14260, USA.
authors: Alexander
authors: A
authors: Eletsky
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: Farhad
authors: F
authors: Forouhar
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Rongjin
authors: R
authors: Guan
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: Alexandre P
authors: AP
authors: Kuzin
authors: Complex Carbohydrate Research Center and Northeast Structural Genomics Consortium, University of Georgia, Athens, Georgia, 30602, USA.
authors: Hsiau-Wei
authors: HW
authors: Lee
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Gaohua
authors: G
authors: Liu
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Rajeswari
authors: R
authors: Mani
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Binchen
authors: B
authors: Mao
authors: Department of Chemistry, The State University of New York at Buffalo, and Northeast Structural Genomics Consortium, Buffalo, New York, 14260, USA.
authors: Jeffrey L
authors: JL
authors: Mills
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Alexander F
authors: AF
authors: Montelione
authors: Complex Carbohydrate Research Center and Northeast Structural Genomics Consortium, University of Georgia, Athens, Georgia, 30602, USA.
authors: Kari
authors: K
authors: Pederson
authors: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska, 68588, USA.
authors: Robert
authors: R
authors: Powers
authors: Department of Chemistry and Biochemistry, Northeast Structural Genomics Consortium, Miami University, Oxford, Ohio, 45056, USA.
authors: Theresa
authors: T
authors: Ramelot
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Paolo
authors: P
authors: Rossi
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: Jayaraman
authors: J
authors: Seetharaman
authors: Department of Chemistry, College of Science and Health, William Paterson University of NJ, Wayne, New Jersey, 07470, USA.
authors: David
authors: D
authors: Snyder
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: G V T
authors: GV
authors: Swapna
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: Sergey M
authors: SM
authors: Vorobiev
authors: Department of Chemistry, The State University of New York at Buffalo, and Northeast Structural Genomics Consortium, Buffalo, New York, 14260, USA.
authors: Yibing
authors: Y
authors: Wu
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Rong
authors: R
authors: Xiao
authors: Department of Chemistry and Biochemistry, Northeast Structural Genomics Consortium, Miami University, Oxford, Ohio, 45056, USA.
authors: Yunhuang
authors: Y
authors: Yang
authors: Cancer Genomics & Proteomics, Department of Medical Biophysics, Ontario Cancer Institute, and Northeast Structural Genomics Consortium, University of Toronto, Toronto, Ontario, M5G 1L7, Canada.
authors: Cheryl H
authors: CH
authors: Arrowsmith
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: John F
authors: JF
authors: Hunt
authors: Department of Chemistry and Biochemistry, Northeast Structural Genomics Consortium, Miami University, Oxford, Ohio, 45056, USA.
authors: Michael A
authors: MA
authors: Kennedy
authors: Complex Carbohydrate Research Center and Northeast Structural Genomics Consortium, University of Georgia, Athens, Georgia, 30602, USA.
authors: James H
authors: JH
authors: Prestegard
authors: Department of Chemistry, The State University of New York at Buffalo, and Northeast Structural Genomics Consortium, Buffalo, New York, 14260, USA.
authors: Thomas
authors: T
authors: Szyperski
authors: Department of Biological Sciences and Northeast Structural Genomics Consortium, Columbia University, New York, NY, 10027, USA.
authors: Liang
authors: L
authors: Tong
authors: Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, and Northeast Structural Genomics Consortium, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.|Department of Biochemistry, Robert Wood Johnson Medical School, Rutgers, the State University of New Jersey, Piscataway, New Jersey, 08854, USA.
authors: Gaetano T
authors: GT
authors: Montelione
mesh_terms: D018360:Crystallography, X-Ray; D030562:Databases, Protein; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry
chemical_list: D011506:Proteins
keywords: X-ray crystallography; accuracy and precision of NMR structures; protein NMR spectroscopy; structural bioinformatics