SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.5 mM [U-98% 13C; U-98% 15N] WIP(442-492), 0.5 mM [U-98% 13C; U-98% 15N] WASp(20-158), 1 mM DTT, 50 mM sodium chloride, 20 mM sodium phosphate, 7 % [U-2H] D2O, 93 % H2O, 93% H2O/7% D2O 0.2 93% H2O/7% D2O 6.8 1 303
2 3D HNCO 0.5 mM [U-98% 13C; U-98% 15N] WIP(442-492), 0.5 mM [U-98% 13C; U-98% 15N] WASp(20-158), 1 mM DTT, 50 mM sodium chloride, 20 mM sodium phosphate, 7 % [U-2H] D2O, 93 % H2O, 93% H2O/7% D2O 0.2 93% H2O/7% D2O 6.8 1 303
3 3D HNCA 0.5 mM [U-98% 13C; U-98% 15N] WIP(442-492), 0.5 mM [U-98% 13C; U-98% 15N] WASp(20-158), 1 mM DTT, 50 mM sodium chloride, 20 mM sodium phosphate, 7 % [U-2H] D2O, 93 % H2O, 93% H2O/7% D2O 0.2 93% H2O/7% D2O 6.8 1 303
4 3D HNCACB 0.5 mM [U-98% 13C; U-98% 15N] WIP(442-492), 0.5 mM [U-98% 13C; U-98% 15N] WASp(20-158), 1 mM DTT, 50 mM sodium chloride, 20 mM sodium phosphate, 7 % [U-2H] D2O, 93 % H2O, 93% H2O/7% D2O 0.2 93% H2O/7% D2O 6.8 1 303
5 3D HBHA(CO)NH 0.5 mM [U-98% 13C; U-98% 15N] WIP(442-492), 0.5 mM [U-98% 13C; U-98% 15N] WASp(20-158), 1 mM DTT, 50 mM sodium chloride, 20 mM sodium phosphate, 7 % [U-2H] D2O, 93 % H2O, 93% H2O/7% D2O 0.2 93% H2O/7% D2O 6.8 1 303
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker DRX 700
NMR Refinement
Method Details Software
simulated annealing ? 4
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 200
Conformers Submitted Total Number 24
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 3.2 TopSpin Bruker Biospin
2 chemical shift assignment ? TopSpin Bruker Biospin
3 structure calculation ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
4 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
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