2H7E

Solution structure of the talin F3 domain in complex with a chimeric beta3 integrin-PIP kinase peptide- minimized average structure


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1.2mM Talin F3 U-15N; 1.4mM chimeric peptide; 50mM phosphate buffer pH 6.1, 100mM NaCl; 95% H2O, 5% D2O95% H2O/5% D2O100mM NaCl6.1ambient298
22D NOESY1.5mM Talin F3; 1.5mM chimeric peptide; 50mM phosphate buffer pH 6.1, 100mM NaCl; 99.96% D2O99.96% D2O100mM NaCl6.1ambient298
32D NOESY1.9mM Talin F3 U-15N,2H; 1.5mM chimeric peptide; 50mM phosphate buffer pH 6.1, 100mM NaCl; 95% H2O, 5% D2O95% H2O/5% D2O100mM NaCl6.1ambient298
42D NOESY1.9mM Talin F3 U-15N,2H; 1.5mM chimeric peptide; 50mM phosphate buffer pH 6.1, 100mM NaCl; 99.96% D2O99.96% D2O100mM NaCl6.1ambient298
5HMQCJ1.2mM Talin F3 U-15N; 1.4mM chimeric peptide; 50mM phosphate buffer pH 6.1, 100mM NaCl; 95% H2O, 5% D2O95% H2O/5% D2O100mM NaCl6.1ambient298
62D 1H-15N-13C0.9mM Talin F3 U-15N,13C; 1.1mM chimeric peptide; 50mM phosphate buffer pH 6.1, 100mM NaCl; 95% H2O, 5% D2O95% H2O/5% D2O100mM NaCl6.1ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1Home-builthome-built500
2Home-builthome-built600
3Home-builthome-built750
NMR Refinement
MethodDetailsSoftware
simulated annealingThe structures are based on a total of 2175 restraints, of which 2015 are NOE-derived distance restraints, 126 dihedral angle restraints and 34 distance restraints from hydrogen bonds.CNS
NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number1
Representative Model1 (minimized average structure)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionCNS1.1Brunger
2processingNMRPipe2004Delaglio
3data analysisSparky3.110Goddard and Kneller
4refinementCNS1.1Brunger