1JI8 | pdb_00001ji8

Solution Structure of Pyrobaculum Aerophilum DsrC/gamma subunit of dissimilatory sulfite reductase


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
14D_13C-separated_NOESY2 mM DsrC U-15N, 25 mM phosphate buffer, pH* 7.0 100 mM NaCl99% D2O100 mM salt, 25 mM phosphate buffer7.4ambient298
23D_13C,15N-simultaneous NOESY2 mM DsrC U-13C,15N, 25 mM phosphate buffer, pH 7.4, 100 mM NaCl, 90% H2O, 10% D2O90% H2O, 10% H2O100 mM salt, 25 mM phosphate buffer7.4ambient298
33D_15N-separated_NOESY2 mM DsrC U-15N, 25 mM phosphate buffer, pH 7.4, 100 mM NaCl, 90% H2O, 10% D2O90% H2O/10% D2O100 mM salt, 25 mM phosphate buffer7.4ambient298
4HNHA2 mM DsrC U-15N, 25 mM phosphate buffer, pH 7.4, 100 mM NaCl, 90% H2O, 10% D2O90% H2O/10% D2O100 mM salt, 25 mM phosphate buffer7.4ambient298
51H-15N, HSQC D2O exchange2 mM DsrC U-13C,15N, 25 mM phosphate buffer, pH* 7.0 100 mM NaCl99% D2O100 mM salt, 25 mM phosphate buffer7.4ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2VarianINOVA750
3VarianINOVA800
NMR Refinement
MethodDetailsSoftware
distance geometry and simulated annealing504 NOE-derived distance restraints, 56 H-bond restraints (2 per H-bond), 89 dihedral restraints (50 phi, 39 psi)X-PLOR
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number24
Conformers Submitted Total Number20
Representative Model1 (closest to the average,fewest violations,lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionX-PLOR3.84Brunger
2processingFelix98MSI
3collectionVNMRVarian
4refinementX-PLOR3.84Brunger