1WSX

Solution structure of MCL-1


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1HNHA1mM U-15N Mcl-150mM Sodium Phoshate; 70mM Sodium Chloride; 0.04% Sodium Azide; 95% H2O, 5% D2O120mM6.7ambient298
23D_15N-separated_NOESY1mM U-15N Mcl-150mM Sodium Phoshate; 70mM Sodium Chloride; 0.04% Sodium Azide; 95% H2O, 5% D2O120mM6.7ambient298
33D_13C-separated_NOESY1mM U-15N Mcl-150mM Sodium Phoshate; 70mM Sodium Chloride; 0.04% Sodium Azide; 95% H2O, 5% D2O
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
2BrukerAV500
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics, distance geometry, simulated annealingThe structures are based on a total of 3974 constaints, 3507 are NOE-derived distance constraints, 335 dihedral angle restraints and 66 hydrogen bond constraintsXwinNMR
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy, structures with the least restraint violations, structures with acceptable covalent geometry
Conformers Calculated Total Number256
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Additional NMR Experimental Information
Detailsthe structure was determined using standard 3D heteronuclar NMR techniques.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR3.5Bruker AG
2data analysisXEASY1.3.13Bartels, C., Xia, T.H., Billeter, M., Guntert, P., and Wuthrich, K.
3structure solutionDYANA1.5Guntert, P., Mumenthaler, C., Wuthrich, K.
4refinementXPLOR-NIH2C.D.SCHWIETERS,J.J.KUSZEWSKI,N.TJANDRA,G.M.CLORE