SOLUTION STRUCTURE OF A MINI-PROTEIN REPRODUCING THE CORE OF THE CD4 SURFACE INTERACTING WITH THE HIV-1 ENVELOPE GLYCOPROTEIN
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | H2O AND D2O | 3.5 | 1 atm | 298 | |||
| 2 | DQF-COSY | H2O AND D2O | 3.5 | 1 atm | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING, MOLECULAR DYNAMICS | THE STRUCTURE IS BASED ON A TOTAL OF 239 DISTANCE RESTRAINTS, 46 ANGULAR RESTRAINTS, AND 9 ADDITIONAL RESTRAINTS FOR THE DISULFIDE BRIDGES | Gifa |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 1 |
| Representative Model | 1 (closest to the average, fewest violations, lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | ADDITIONAL EXPERIMENTS (2D NOESY, 2D DQF-COSY) RECORDED AT 35 C |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | Gifa | 4.22 | PONS, J.L.,MALLIAVIN, T., DELSUC, M.A. |
| 2 | data analysis | Gifa | 4.22 | PONS, J.L.,MALLIAVIN, T., DELSUC, M.A. |
| 3 | structure solution | X-PLOR | 3.1 | BRUNGER, A.T. |
| 4 | refinement | X-PLOR | 3.1 | BRUNGER, A.T. |
