SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
2 3D CBCA(CO)NH 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
3 3D HNCACB 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
4 3D HNCO 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
5 3D HBHA(CO)NH 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
6 3D H(CCO)NH 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
7 3D C(CO)NH 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
8 3D 1H-15N NOESY 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
9 3D 1H-13C NOESY 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
10 3D HCCH-TOCSY 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
11 3D HCCH-COSY 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
12 2D 1H-1H TOCSY 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
13 2D 1H-1H NOESY 200 mM sodium chloride, 20 mM Bis-Tris, 0.8 mM [U-100% 13C; U-100% 15N] protein, 1.6 mM ZINC ION, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 7.0 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker DMX 600
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 200
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
2 refinement ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
3 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4 peak picking ? Sparky Goddard
5 chemical shift assignment ? Sparky Goddard
6 chemical shift calculation ? TALOS Cornilescu, Delaglio and Bax
7 data analysis ? MOLMOL Koradi, Billeter and Wuthrich
8 data analysis ? ProcheckNMR Laskowski and MacArthur
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