2KVV

Solution NMR of Putative excisionase from Klebsiella pneumoniae, Northeast Structural Genomics Consortium Target Target KpR49


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.7 mM [U-100% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
22D 1H-13C HSQC0.8 mM [U-10% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
33D HNCO0.7 mM [U-100% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
43D CBCA(CO)NH0.7 mM [U-100% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
53D HNCACB0.7 mM [U-100% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
63D 1H-13C arom NOESY0.7 mM [U-100% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
73D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY0.7 mM [U-100% 13C; U-100% 15N] KpR4995% H2O/5% D2O6.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE800
2VarianINOVA600
NMR Refinement
MethodDetailsSoftware
molecular dynamics, simulated annealing, distance geometry, torsion angle dynamicsCNS
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
1refinemen,structure solution,geometry optimizationCNSBrunger, Adams, Clore, Gros, Nilges and Read
2refinement,geometry optimization,structure solutionCYANA3.0Guntert, Mumenthaler and Wuthrich
3data analysisAutoStructure2.1Huang, Tejero, Powers and Montelione
4refinementAutoStructure2.1Huang, Tejero, Powers and Montelione
5data analysis,chemical shift assignmentAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
6processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7data analysis,peak picking,chemical shift assignmentXEASYBartels et al.
8collectionTopSpinBruker Biospin
9collectionVnmrJVarian