SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.8 mM [U-100% 13C; U-100% 15N] entity-1, 100% D2O 100 100% D2O 6.5 ? 303
2 2D 1H-13C HSQC 0.8 mM [U-100% 13C; U-100% 15N] entity-1, 100% D2O 100 100% D2O 6.5 ? 303
3 3D HNCACB 0.8 mM [U-100% 13C; U-100% 15N] entity-1, 100% D2O 100 100% D2O 6.5 ? 303
4 3D CBCA(CO)NH 0.8 mM [U-100% 13C; U-100% 15N] entity-1, 100% D2O 100 100% D2O 6.5 ? 303
5 3D 1H-15N NOESY 0.8 mM [U-100% 13C; U-100% 15N] entity-1, 100% D2O 100 100% D2O 6.5 ? 303
6 3D 1H-13C NOESY 0.8 mM [U-100% 13C; U-100% 15N] entity-1, 100% D2O 100 100% D2O 6.5 ? 303
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Varian INOVA 800
NMR Refinement
Method Details Software
DGSA-distance geometry simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 61
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
2 data analysis ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3 chemical shift assignment ? Sparky Goddard
4 chemical shift assignment ? PIPP Garrett
5 structure solution ? MOLMOL Koradi, Billeter and Wuthrich
6 refinement ? CNS ?
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