1U6U
NMR structure of a V3 (IIIB isolate) peptide bound to 447-52D, a human HIV-1 neutralizing antibody
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 0.5mM V3IIIB-447-52D complex, U-15N-13C; PH 5, 10mM d-acetic acid, 0.02% NaN3; 5% D2O, 95% H2O | 5% D2O, 95% H20 | 10mM acetic acid | 5 | ambient | 305 | |
| 2 | 3D_15N-separated_NOESY | 0.5mM V3IIIB-447-52D complex, U-15N; PH 5, 10mM d-acetic acid, 0.02% NaN3; 5% D2O, 95% H2O | 5% D2O, 95% H20 | 10mM acetic acid | 5 | ambient | 305 | |
| 3 | HNHA | 0.5mM V3IIIB-447-52D complex, U-15N; PH 5, 10mM d-acetic acid, 0.02% NaN3; 5% D2O, 95% H2O | 5% D2O, 95% H20 | 10mM acetic acid | 5 | ambient | 305 | |
| 4 | 2D-NOESY AROMATIC | 0.4mM V3IIIB-447-52D complex, U-15N-13C; PH 5, 10mM d-acetic acid, 0.02% NaN3; 100% D2O | 100% D2O | 10mM acetic acid | 5 | ambient | 305 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| 2 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing | The structure is based on 370 restraints, 21 dihedral angles and 5 hydrogen bonds | CNS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | |
| Conformers Submitted Total Number | 1 |
| Representative Model | (minimized average structure) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CNS | 1.1 | Brunger |
| 2 | collection | XwinNMR | 3.0 | Bruker |
| 3 | data analysis | NMRPipe | 2.1 | Delaglio |
| 4 | refinement | CNS | 1.1 | Brunger |
