2OSG

Solution Structure and Binding Property of the Domain-swapped Dimer of ZO2PDZ2


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY0.8mM ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA, 90% H2O, 10% D2O90% H2O/10% D2O20mM phosphate buffer, 50mM NaCl6.51 atm310
22D TOCSY0.8mM ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA, 90% H2O, 10% D2O90% H2O/10% D2O20mM phosphate buffer, 50mM NaCl6.51 atm310
33D_15N-separated_NOESY0.8mM 15N, 13C-labeled ZO2PDZ2 domain, 20mM phosphate buffer(pH 6.5), 50mM NaCl, 1mM EDTA, 90% H2O, 10% D2O90% H2O/10% D2O20mM phosphate buffer, 50mM NaCl6.51 atm310
43D_13C-separated_NOESY0.8mM 15N, 13C-labeled ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA100% D2O20mM phosphate buffer, 50mM NaCl6.51 atm310
53D_13C F1-filtered,F3-edited NOESY0.8mM 15N, 13C-labeled ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA100% D2O20mM phosphate buffer, 50mM NaCl6.51 atm310
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDMX600
NMR Refinement
MethodDetailsSoftware
distance geometry, simulated annealing, molecular dynamicsthe structures are based on a total of 3076 restraints, 2916 are NOE-derived distance constraints, 160 dihedral angle restraints,76 distance restraints from hydrogen bonds.CNS
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Additional NMR Experimental Information
DetailsIntermolecular interactions were identified in a 13C/15N-filtered (F1), 13C-edited(F3) 3D NOESY spectrum
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionCNS1.1A.T. Brunger
2processingNMRPipe2.2F. Delaglio and A. Bax
3data analysisMOLMOL2k.2Koradi
4data analysisTALOSCornilescu
5data analysisSparky3T.D.Goddard and D.G.Kneller
6refinementCNS1.1A.T. Brunger