1JAR
Solution structure of lactam analogue (DDab)of HIV gp41 600-612 loop.
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 4mM peptide in 500ul DMSO-D6 | 100% DMSO-D6 | none | ambient | 298 | ||
| 2 | DQF-COSY | 4mM peptide in 500ul DMSO-D6 | 100% DMSO-D6 | none | ambient | 298 | ||
| 3 | TOCSY | 4mM peptide in 500ul DMSO-D6 | 100% DMSO-D6 | none | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 400 |
| 2 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynalmics, molecular dynanmics, energy minimization | 50 initial radom structure are generated using DYANA software.followed by 500 ps restrained minimization. Followed by 750 ps conjugated gradient EM using the DISCOVER module of MSI software. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 49 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | the structure was calculated using standard 2D homonuclear techniques. Different NOSY experiments were recorded in order to determined the best conditions avoiding spin diffusion |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker GMBH |
| 2 | processing | XwinNMR | 2.6 | Bruker GMBH |
| 3 | data analysis | XEASY | 1.2 | Bartels C., Xia T., Billeter M.,Guentert P. and Wuethrich (1995) J. Biomol. NMR , 5, 1-10 |
| 4 | refinement | DYANA | 1.5 | Guentert P., Mumenthaler C.and Wuethrich K. (1997) J. Mol. Biol., 273, 283-298 |
| 5 | refinement | Discover | 3 | Molecular Simulation Inc. san Diego |
