2PV6
HIV-1 gp41 Membrane Proximal Ectodomain Region peptide in DPC micelle
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | triple resonance backbone experiments | 1mM U-15N,13C MPER + 100mM d38 DPC | 90% H2O/10% D2O | no salt | 6.6 | ambient | 308 | |
| 2 | 3D_13C-separated_NOESY | 1mM U-15N,13C MPER + 100mM d38 DPC | 90% H2O/10% D2O | no salt | 6.6 | ambient | 308 | |
| 3 | 3D_15N-separated_NOESY | 1mM U-15N MPER + 100mM d38 DPC | 90% H2O/10% D2O | no salt | 6.6 | ambient | 308 | |
| 4 | 2D NOESY | 1mM unlabeled MPER + 100mM d38 DPC | 100% D2O | no salt | 6.6 | ambient | 308 | |
| 5 | HNHA | 1mM U-15N,13C MPER + 100mM d38 DPC | 90% H2O/10% D2O | no salt | 6.6 | ambient | 308 | |
| 6 | HNHB | 1mM U-15N,13C MPER + 100mM d38 DPC | 90% H2O/10% D2O | no salt | 6.6 | ambient | 308 | |
| 7 | 3D_15N-separated N(H)-NH NOESY | 1mM U-15N MPER + 100mM d38 DPC | 90% H2O/10% D2O | no salt | 6.6 | ambient | 308 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 750 |
| 2 | Bruker | AVANCE | 600 |
| 3 | Bruker | AVANCE | 500 |
| 4 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | The structures are based on a total of 331 NOE restraints, 10 hydrogen bond constraints, and 34 dihydral angle restraints. | PROSA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 17 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | PROSA | 6.0 | Guntert |
| 2 | data analysis | CARA | 1.8.2 | Keller |
| 3 | structure solution | CYANA | 2.1 | Guntert |
| 4 | structure solution | X-PLOR | xplor-nih-2.9.7 | Brunger, Schwieters |
| 5 | data analysis | TALOS | 2003.027.13.05 | Cornilescu |
| 6 | refinement | X-PLOR | xplor-nih-2.9.7 | Brunger, Schwieters |
