SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
2 3D HCACO 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
3 3D HNCO 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
4 3D HN(CO)CA 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
5 3D HNCA 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
6 3D CBCA(CO)NH 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
7 3D CBCANH 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
8 2D HBCBCGCDHD 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
9 3D H(CCO)NH 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
10 3D HCCH-TOCSY 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
11 3D HCCH-COSY 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
12 2D 1H-13C HSQC aliphatic 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
13 2D 1H-13C HSQC 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
14 2D 1H-15N HSQC NH2 only 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
15 3D 1H-15N NOESY 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
16 3D 1H-13C NOESY 1.1 mM [U-100% 13C; U-100% 15N] entity-1, 100 mM potassium phosphate-2, 1 mM EDTA-3, 0.03 % sodium azide-4, 90% H2O/10% D2O 0.6 90% H2O/10% D2O 6.5 ambient 308
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution 2.38 Xplor-NIH Schwieters, Kuszewski, Tjandra and Clore
2 refinement 2.38 Xplor-NIH Schwieters, Kuszewski, Tjandra and Clore
3 chemical shift assignment 2.4.1 CCPN CCPN
4 data analysis 2.4.1 CCPN CCPN
5 peak picking 2.4.1 CCPN CCPN
6 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
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