2L5Q

Solution NMR Structure of BVU_3817 from Bacteroides vulgatus, Northeast Structural Genomics Consortium Target BvR159


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
22D 1H-13C HSQC0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
33D HNCO0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
43D CBCA(CO)NH0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
53D HNCACB0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
63D HCCH-COSY0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
73D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
83D HBHA(CO)NH0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
93D HN(CA)CO0.78 mM [U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
102D 1H-13C HSQC0.66 mM [5% U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O95% H2O/5% D2O7.5ambient298
112D 1H-15N HSQC0.61 mM [5% U-98% 13C; U-98% 15N] BvR159, 100 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide, 10 mM TRIS, 5 % D2O, 95 % H2O, 7 % PAGE95% H2O/5% D2O7.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
2VarianINOVA750
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCNSBrunger, Adams, Clore, Gros, Nilges and Read
2structure solutionCNSBrunger, Adams, Clore, Gros, Nilges and Read
3geometry optimizationCNSBrunger, Adams, Clore, Gros, Nilges and Read
4refinementCYANA3.0Guntert, Mumenthaler and Wuthrich
5geometry optimizationCYANA3.0Guntert, Mumenthaler and Wuthrich
6structure solutionCYANA3.0Guntert, Mumenthaler and Wuthrich
7data analysis,refinementAutoStructure2.1Huang, Tejero, Powers and Montelione
8data analysisAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
9chemical shift assignmentAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
10processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
11data analysisCARAKeller et al.
12peak pickingCARAKeller et al.
13chemical shift assignmentCARAKeller et al.
14collectionTopSpinBruker Biospin
15collectionVnmrJVarian
16chemical shift assignmentPINEBahrami, Markley, Assadi, and Eghbalnia
17geometry optimizationTALOS+Shen, Cornilescu, Delaglio and Bax
18geometry optimizationPALESPALES (Zweckstetter, Bax)
19processingPROSAGuntert