2GZZ
solution structures of the oxidized form of thioredoxin from Bacillus subtilis
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 1mM thioredoxin U-15N, 13C; 20mM Tris-HCl buffer | 90% H2O/10% D2O | 20mM Tris-HCl | 6.8 | ambient | 298 | |
| 2 | 3D_15N-separated_NOESY | 1mM thioredoxin U-15N, 13C; 20mM Tris-HCl buffer | 90% H2O/10% D2O | 20mM Tris-HCl | 6.8 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Amber | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations, structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (fewest violations, lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using triple-resonance NMR spectroscopy. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | 7.0 | Case, D.A. et al. |
