5US5

Solution structure of the IreB homodimer


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D 1H-15N NOESY1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide95% H2O/5% D2O440 mM6.61 atm318Bruker AVANCE 600
23D 1H-13C NOESY aliphatic1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide95% H2O/5% D2O440 mM6.61 atm318Bruker AVANCE 600
33D 1H-13C NOESY aromatic1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide95% H2O/5% D2O440 mM6.61 atm318Bruker AVANCE 600
43D F1-13C-filtered, F3-13C-edited NOESY aromatic0.5 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azid95% H2O/5% D2O440 mM6.61 atm318Bruker AVANCE 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsCYANA
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (target function)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTopSpinBruker Biospin
2processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3data analysisXEASYBartels et al.
4chemical shift assignmentGARANTBartels, Guntert, Billeter and Wuthrich
5data analysisTALOSCornilescu, Delaglio and Bax
6refinementCYANAGuntert, Mumenthaler and Wuthrich
7structure calculationX-PLOR NIHSchwieters, Kuszewski, Tjandra and Clore
8structure calculationCYANAGuntert, Mumenthaler and Wuthrich