SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1.25mM PDZ domain U-15N; 20mM phosphate buffer; 50mM Sodium chloride; 90% H2O, 10% D2O | 90% H2O/10% D2O | 20mM Phosphate, 50mM Sodium Chloride | 7.0 | Ambient | 295 | |
| 2 | 3D_13C-separated_NOESY | 1.25mM PDZ domain U-15N, 13C; 20mM phosphate buffer; 50mM Sodium chloride; 100% D2O | 100% D2O | 20mM Phosphate, 50mM Sodium Chloride | 7.0 | Ambient | 295 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (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 | collection | XwinNMR | 3.5 | Bruker |
| 2 | processing | XwinNMR | 3.5 | Bruker |
| 3 | data analysis | Sparky | 3.1 | |
| 4 | structure solution | DYANA | 1.0.6 | Guentert, P. |
| 5 | refinement | DYANA | 1.0.6 | Guentert, P. |
