SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
2 3D HNCO 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
3 3D HNCACB 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
4 3D CBCA(CO)NH 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
5 2D 1H-13C HSQC 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
6 3D C(CO)NH 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
7 3D HBHA(CO)NH 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
8 3D 1H-13C NOESY aliphatic 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
9 3D 1H-15N NOESY 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
10 3D 1H-13C NOESY aromatic 90 % H2O-1, 10 % D2O-2, 50 mM sodium phosphate-3, 1 mM EDTA-4, 1 mM DTT-5, 150 mM sodium chloride-6, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.3 ambient 303
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Varian INOVA 600
NMR Refinement
Method Details Software
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 chemical shift assignment 2.3 ARIA Linge, O'Donoghue and Nilges
2 structure solution 2.3 ARIA Linge, O'Donoghue and Nilges
3 data analysis ? Sparky Goddard
4 chemical shift assignment ? Sparky Goddard
5 peak picking ? Sparky Goddard
6 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7 refinement ? ARIA ?
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