SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 6.2 | 277 | |||||
| 2 | COSY | 6.2 | 277 | |||||
| 3 | TOCSY | 6.2 | 277 | |||||
| 4 | 1H-31P COSY | 6.2 | 277 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND SIMULATED ANNEALING, DISTANCE RESTRAINED MOLECULAR DYNAMICS REFINEMENT AND RELAXATION MATRIX INTENSITY REFINEMENT | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST ENERGY AND LEAST RESTRAINT VIOLATIONS |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 8 |
| Additional NMR Experimental Information | |
|---|---|
| Details | STRUCTURE DETERMINED USING NMR EXPERIMENTS IN D2O: NOESY, COSY, TOCSY AND 1H-31P COSY. NOESY BUILDUP AT 50, 100, 150, 200 AND 300 MS. NMR EXPERIMENTS IN H2O: NOESY (60, 120 AND 200 MS) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | X-PLOR | ||
