1XX3

Solution Structure of Escherichia coli TonB-CTD


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1.0 mM TonB-CTD U-15N,13C; 50 mM Sodium Phosphate buffer; 100 mM NaCl; 600 uM Sodium Azide, 90% H2O 10% D2O90% H2O/10% D2O100 mM Sodium Chloride, 50 mM Sodium Phosphate7.01 atm298
23D_13C-separated_NOESY1.0 mM TonB-CTD U-15N,13C; 50 mM Sodium Phosphate buffer; 100 mM NaCl; 600 uM Sodium Azide, 90% H2O 10% D2O90% H2O/10% D2O100 mM Sodium Chloride, 50 mM Sodium Phosphate7.01 atm298
33D_15N-separated_NOESY1.0 mM TonB-CTD U-15N; 50 mM Sodium Phosphate buffer; 100 mM NaCl ; 600 uM Sodium Azide; pH 7.0, 90% H2O 10% D2O90% H2O/10% D2O100 mM Sodium Chloride, 50 mM Sodium Phosphate7.01 atm298
43D_13C-separated_NOESY1.0 mM TonB-CTD U-15N; 50 mM Sodium Phosphate buffer; 100 mM NaCl ; 600 uM Sodium Azide; pH 7.0, 90% H2O 10% D2O90% H2O/10% D2O100 mM Sodium Chloride, 50 mM Sodium Phosphate7.01 atm298
53D_15N-separated_NOESY1.0 mM TonB-CTD U-15N; 50 mM Sodium Phosphate buffer; 100 mM NaCl; 600 uM Sodium Azide; pH 7.0100% D2O100 mM Sodium Chloride, 50 mM Sodium Phosphate7.01 atm298
63D_13C-separated_NOESY1.0 mM TonB-CTD U-15N; 50 mM Sodium Phosphate buffer; 100 mM NaCl; 600 uM Sodium Azide; pH 7.0100% D2O100 mM Sodium Chloride, 50 mM Sodium Phosphate7.01 atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE500
2BrukerAVANCE700
NMR Refinement
MethodDetailsSoftware
This structure was refined using standard Aria2.0 protocols (distance geometry,simulated annealing, torsion angle dynamics, water refinement)The structures are based on a total of 2711 restraints, 2544 of which are NOE-derived, 21 of which are hydrogen bond restraints, and 146 of which are dihedral angle restraintsXwinNMR
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Additional NMR Experimental Information
DetailsThis structure was determined using standard triple-resonance NMR spectroscopy techniques
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR3.0, 3.5Bruker
2processingNMRPipe2.3 Rev 2004.194.17.02Frank Delaglio
3data analysisNMRView5.0.4Bruce Johnson
4data analysisARIA2.0Michael Nilges et al.
5refinementCNS1.1Axel Brunger et al.