SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
2 2D 1H-13C HSQC 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
3 3D CBCA(CO)NH 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
4 3D HNCA 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
5 3D HNCACB 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
6 3D HNCO 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
7 3D HBHA(CO)NH 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
8 3D HCCH-TOCSY 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
9 3D HCCH-COSY 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
10 3D CCH-TOCSY 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
11 3D 1H-15N TOCSY 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
12 3D 1H-15N NOESY 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
13 3D 1H-13C NOESY aliphatic 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 90% H2O/10% D2O 7.0 ambient 298
14 3D 1H-13C NOESY aromatic 0.5-1.0 mM [U-13C; U-15N] protein, 50 mM sodium phosphate, 10 mM DTT, 0.02 % DSS, 0.1 v/v [U-2H] D2O, 90% H2O/10% D2O 0.05 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
molecular dynamics, simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 collection ? XwinNMR Bruker Biospin
2 processing ? Felix Accelrys Software Inc.
3 peak picking ? NMRView Johnson, One Moon Scientific
4 chemical shift assignment ? NMRView Johnson, One Moon Scientific
5 data analysis ? NMRView Johnson, One Moon Scientific
6 structure solution ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
7 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
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