2KWZ

Solution structure of NS2 [60-99]


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H NOESY0.4 mM NS2[60-99], 50 % v/v [U-2H] TFE, 50 % v/v H2O, 0.2 uM DSStrifluoroethanol/water06.0ambient298
22D 1H-1H TOCSY0.4 mM NS2[60-99], 50 % v/v [U-2H] TFE, 50 % v/v H2O, 0.2 uM DSStrifluoroethanol/water06.0ambient298
32D 1H-13C HSQC0.4 mM NS2[60-99], 50 % v/v [U-2H] TFE, 50 % v/v H2O, 0.2 uM DSStrifluoroethanol/water06.0ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAvance500
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsTOPSPIN
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number50
Conformers Submitted Total Number41
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTOPSPINBruker Biospin
2data analysisSPARKYGoddard
3structure solutionX-PLOR_NIH2.24Schwieters, Kuszewski, Tjandra and Clore
4refinementX-PLOR_NIH2.24Schwieters, Kuszewski, Tjandra and Clore