SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | WATER | 3 | 300 | ||||
| 2 | TOCSY | WATER | 3 | 300 | ||||
| 3 | COSY | WATER | 3 | 300 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX500 | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry | 15,000 ITERATIONS OF THE POWELL ALGORITHM WITH CHARMM FORCE FIELD | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 25 |
| Conformers Submitted Total Number | 25 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | MODEL 1 WAS DETERMINED BY 2D PROTON NMR |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.84 | BRUNGER |
| 2 | structure solution | DIANA | ||
| 3 | structure solution | DYANA | ||
