SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
2 2D 1H-13C HSQC 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
3 3D HNCACB 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
4 3D CBCA(CO)NH 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
5 3D HNCA 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
6 3D HN(CO)CA 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
7 3D 1H-15N NOESY 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
8 3D HCCH-TOCSY 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
9 3D 1H-13C NOESY 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
10 3D H(CCO)NH 50mM sodium phosphate-1, 50mM sodium chloride-2, 1.5mM [U-95% 13C; U-95% 15N] Bcl-2-3, 95% H2O/5% D2O ? 95% H2O/5% D2O 6.7 ambient 303.15
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
torsion angle dynamics CYANA 2.1 1
NMR Ensemble Information
Conformer Selection Criteria structures with the least restraint violations
Conformers Calculated Total Number 600
Conformers Submitted Total Number 20
Representative Model 1 (fewest violations)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution ? CYANA Guntert, Mumenthaler and Wuthrich
2 chemical shift assignment ? XEASY Bartels et al.
3 collection ? TopSpin Bruker Biospin
4 processing ? TopSpin Bruker Biospin
5 refinement ? CYANA Guntert, Mumenthaler and Wuthrich
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