2V37

Solution structure of the N-terminal extracellular domain of human T- cadherin


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1HNCA5% H2O/ 95% D2O OR 100% D2O10 mM7.81.0 atm298.0
2HNCACB5% H2O/ 95% D2O OR 100% D2O10 mM7.81.0 atm298.0
3CBCACONH5% H2O/ 95% D2O OR 100% D2O
4HCCH-TOCSY5% H2O/ 95% D2O OR 100% D2O
5HNCO5% H2O/ 95% D2O OR 100% D2O
615N- AND 13C-EDITED NOESY5% H2O/ 95% D2O OR 100% D2O
7HNCA5% H2O/ 95% D2O OR 100% D2O
8HNCACB5% H2O/ 95% D2O OR 100% D2O
9CBCACONH5% H2O/ 95% D2O OR 100% D2O
10HCCH- TOCSY5% H2O/ 95% D2O OR 100% D2O
11HNCO5% H2O/ 95% D2O OR 100% D2O
1215N-5% H2O/ 95% D2O OR 100% D2O
1313C- EDITED NOESY5% H2O/ 95% D2O OR 100% D2O
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX800
2BrukerDRX600
NMR Refinement
MethodDetailsSoftware
X-PLOR-NIHREFINEMENT DETAILS CAN BE FOUND UNDER EXPERIMENTAL DETAILS AND IN THE JRNL CITATION ABOVE.Xplor-NIH
NMR Ensemble Information
Conformer Selection CriteriaLOWEST ENERGY
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (n/a)
Additional NMR Experimental Information
DetailsASSIGNMENTS AND STRUCTURAL DATA WERE OBTAINED USING MULTDIMENSIONAL, MULTINUCLEAR NMR DATA OF 15N, 13C LABELED HUMAN T-CADHERIN 1-105. THE STRUCTURES WERE CALCULATED BY TORSION ANGLE DYNAMICS FOLLOWED BY MOLECULAR DYNAMICS IN CARTESIAN SPACE. THE FINAL 20 STRUCTURES WERE FURTHER REFINED IN A WATER-SHELL.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementXplor-NIHBRUNGER, SCHWIETERS, CLORE
2structure solutionNMRView