SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
2 3D 1H-13C NOESY aliphatic 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
3 3D 1H-13C NOESY aromatic 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
4 3D 1H-15N NOESY 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
5 4D APSY HACANH 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
6 5D APSY HACACONH 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
7 5D APSY CBCACONH 1.2 mM [U-99% 13C; U-99% 15N] protein, 20 mM sodium phosphate, 50 mM sodium chloride, 5 mM sodium azide, 95% [U-99% 2H] D2O, 5% H2O 0.0798 5% H2O/95% D2O 6.0 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
molecular dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 80
Conformers Submitted Total Number 20
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? CNS Brunger A. T. et.al.
2 peak picking ? j-UNIO Herrmann, Guntert and Wuthrich
3 structure solution ? j-UNIO Herrmann, Guntert and Wuthrich
4 chemical shift assignment ? j-UNIO Herrmann, Guntert and Wuthrich
5 structure solution 3.0 CYANA Guntert, Mumenthaler and Wuthrich
6 chemical shift assignment ? CARA Keller and Wuthrich
7 data analysis ? CARA Keller and Wuthrich
8 collection 3.1 TopSpin Bruker Biospin
9 processing 3.1 TopSpin Bruker Biospin
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