SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
2 2D 1H-13C HSQC 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
3 2D 1H-13C HSQC aliphatic 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
4 3D CBCA(CO)NH 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
5 3D HNCO 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
6 3D HNCACB 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
7 3D HBHA(CO)NH 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
8 3D H(CCCO)NH 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
9 3D 1H-15N NOESY 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
10 3D 1H-13C NOESY aliphatic 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
11 3D (H)C(CCO)NH 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
12 3D 1H-13C NOESY aromatic 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
13 2D (HB)CB(CGCD)HD 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
14 2D (HB)CB(CGCDCE)HE 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
15 3D HN(CA)CO 1.8 mM [U-99% 13C; U-99% 15N] TamA domain I, 90% H2O/10% D2O 70 90% H2O/10% D2O 6.4 ambient 295
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
torsion angle dynamics, DGSA-distance geometry simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 3.0 TopSpin Bruker Biospin
2 processing 3.0 TopSpin Bruker Biospin
3 structure solution 2.0.2 AtnosCandid Herrmann, Guntert and Wuthrich
4 refinement 1.3 CNS Brunger, Adams, Clore, Gros, Nilges and Read
5 structure solution ? CYANA Guntert, Mumenthaler and Wuthrich
6 refinement ? CYANA Guntert, Mumenthaler and Wuthrich
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