1TBC
HIV-1 TAT, NMR, 10 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 2 | TOCSY | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 3 | COSY | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 4 | 1H-15N-HSQC | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 5 | 1H | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 6 | 1H | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 7 | 15N-NOESY-HMQC | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 8 | 1H | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 9 | 1H | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| 10 | 15N-TOCSY-HMQC | H2O/D2O (9:1) | 0.85 M | 5.0 | 10E+5 PA atm | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING, RESTRAINED MOLECULAR DYNAMICS | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | ENERGY, AGREEMENT WITH EXPERIMENTAL DATA |
| Conformers Calculated Total Number | 240 |
| Conformers Submitted Total Number | 10 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure solution | NDEE | ||
| 3 | structure solution | SYBYL | ||
| 4 | structure solution | X-PLOR | ||
