1EJ5

SOLUTION STRUCTURE OF THE AUTOINHIBITED CONFORMATION OF WASP


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_13C-separated_NOESY1.6 mM protein U-15N,13C; 25 mM phosphate buffer pH 6.5, 50 mM NaCl, 1 mM EDTA, 2 mM DTT90% H2O/10% D2O75mM6.5ambient298
23D_15N-separated_NOESY1.6 mM protein U-15N,13C; 25 mM phosphate buffer pH 6.5, 50 mM NaCl, 1 mM EDTA, 2 mM DTT90% H2O/10% D2O75mM6.5ambient298
34D_13C-separated_NOESY1.6 mM protein U-15N,13C; 25 mM phosphate buffer pH 6.5, 50 mM NaCl, 1 mM EDTA, 2 mM DTT90% H2O/10% D2O75mM6.5ambient298
44D_13C/15N-separated_NOESY1.6 mM protein U-15N,13C; 25 mM phosphate buffer pH 6.5, 50 mM NaCl, 1 mM EDTA, 2 mM DTT90% H2O/10% D2O75mM6.5ambient298
5HNHA1.6 mM protein U-15N; 25 mM phosphate buffer pH 6.5, 50 mM NaCl, 1 mM EDTA, 2 mM DTT90% H2O/10% D2O75mM6.5ambient298
6HCCH-TOCSY1.6 mM protein U-15N,13C; 25 mM phosphate buffer pH 6.5, 50 mM NaCl, 1 mM EDTA, 2 mM DTT90% H2O/10% D2O75mM6.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2VarianINOVA500
NMR Refinement
MethodDetailsSoftware
simulated annealing, torsion angle dynamicsThe structures are based on a total of 2713 restraints, 2494 are NOE-derived distance constraints, 182 dihedral angle restraints, 31 distance restraints from hydrogen bonds.CNS
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model14 (lowest energy)
Additional NMR Experimental Information
DetailsThe structure was determined using standard 3D and 4D heteronuclear techniques.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCNS0.3Brunger, Nilges
2refinementXPLOR3.851Brunger
3processingNMRPipe1.7Delaglio
4data analysisNMRView2.1.2Jonhson, Blevins
5collectionVNMR6.1bVARIAN
6refinementARIA1Nilges