SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1.2 mM [U-100% 15N] protein, 80 mM [U-100% 2H] DPC, 1 mM TSP, 50 mM sodium phosphate, 95% H2O/5% D2O 130 95% H2O/5% D2O 4.5 ambient 315
2 2D 1H-1H TOCSY 1.2 mM [U-100% 15N] protein, 80 mM [U-100% 2H] DPC, 1 mM TSP, 50 mM sodium phosphate, 95% H2O/5% D2O 130 95% H2O/5% D2O 4.5 ambient 315
3 2D 1H-1H NOESY 1.2 mM [U-100% 15N] protein, 80 mM [U-100% 2H] DPC, 1 mM TSP, 50 mM sodium phosphate, 95% H2O/5% D2O 130 95% H2O/5% D2O 4.5 ambient 315
4 3D 1H-15N TOCSY 1.2 mM [U-100% 15N] protein, 80 mM [U-100% 2H] DPC, 1 mM TSP, 50 mM sodium phosphate, 95% H2O/5% D2O 130 95% H2O/5% D2O 4.5 ambient 315
5 3D 1H-15N NOESY 1.2 mM [U-100% 15N] protein, 80 mM [U-100% 2H] DPC, 1 mM TSP, 50 mM sodium phosphate, 95% H2O/5% D2O 130 95% H2O/5% D2O 4.5 ambient 315
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 600
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the least restraint violations
Conformers Calculated Total Number 600
Conformers Submitted Total Number 6
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 data analysis ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3 data analysis ? Sparky Goddard
4 chemical shift assignment ? Sparky Goddard
5 peak picking ? Sparky Goddard
6 structure solution 2.32 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
7 refinement 2.32 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
8 collection ? TopSpin Bruker Biospin
9 data analysis ? TopSpin Bruker Biospin
10 structure evaluation ? MolProbity Ian W. Davis, Vincent B. Chen, Robert M. Immormino et. al
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