HELICAL STRUCTURE OF POLYPEPTIDES FROM THE C-TERMINAL HALF OF HIV-1 VPR, NMR, 20 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | TOCSY | 50% TFE-D3/50% H2O | 10 mM | 5.0 | 1 atm | 298 | ||
| 2 | NOESY | 50% TFE-D3/50% H2O | 10 mM | 5.0 | 1 atm | 298 | ||
| 3 | DQFCOSY | 50% TFE-D3/50% H2O | 10 mM | 5.0 | 1 atm | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND SIMULATED ANNEALING | INITIAL STRUCTURE CALCULATION WAS PERFORMED USING DYANA 1.4. THE BEST 100 STRUCTURES WERE FURTHER REFINED IN X-PLOR 3.8. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING 2D 1H NMR SPECTROSCOPY. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.8 | BRUNGER |
| 2 | structure solution | X-PLOR | 3.8 | |
