SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 1H | 6.5 | 300 | |||||
| 2 | 13C | 6.5 | 300 | |||||
| 3 | 15N | 6.5 | 300 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DMX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY, SIMULATED ANNEALING | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | STRUCTURES WITH THE LOWEST TOTAL ENERGY AND NOE ENERGY WERE SELECTED |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (n/a) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure calculation | AURELIA | 2.1 | Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer |
| 3 | structure calculation | X-PLOR | 3.1 | BRUNGER |
