1DQB

NMR STRUCTURE OF THROMBOMODULIN EGF(4-5)


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1mM TM45 U-15N; 90% H2O, 10% D2O, pH 6.590% H2O/10% D2O06.51 atm310
2HNHA1mM TM45 U-15N; 90% H2O, 10% D2O, pH 6.590% H2O/10% D2O06.51 atm310
32D NOESY1mM TM45; 100% D2O100% D2O06.51 atm310
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
NMR Refinement
MethodDetailsSoftware
distance geometry simulated annealing refinmentThe structures are based on 985 NOE distance restraints and 43 dihedral angle restraints and 16 streospecific assignments.XwinNMR
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number50
Conformers Submitted Total Number12
Representative Model9 (lowest energy)
Additional NMR Experimental Information
DetailsThis structure was calculated using NOEs from the 3D NOESY-HSQC and D2O NOESY and dihedral angles from the HNHA.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR3.0Bruker
2data analysisFelix97.0Molecular Simulations Inc.
3structure solutionDGII97.0Molecular Simulations Inc.
4refinementX-PLOR3.5Brunger