1VPC
C-TERMINAL DOMAIN (52-96) OF THE HIV-1 REGULATORY PROTEIN VPR, NMR, 1 STRUCTURE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 70% H2O 30% TFE | LOW SALT CONDITIONS | 3.4 | 1 ATMOSPHERE | 313 | ||
| 2 | TOCSY | 70% H2O 30% TFE | LOW SALT CONDITIONS | 3.4 | 1 ATMOSPHERE | 313 | ||
| 3 | E.COSY | 70% H2O 30% TFE | LOW SALT CONDITIONS | 3.4 | 1 ATMOSPHERE | 313 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DYNAMICAL SIMULATED ANNEALING, MOLECULAR DYNAMICS, ENERGY MINIMIZATION | SEVENTY STRUCTURES WERE GENERATED BY SIMULATED ANNEALING AND FIFTEEN SELECTED STRUCTURES FURTHER REFINED BY RESTRAINED MOLECULAR DYNAMICS (5PS 1000K, 10PS 600K, 55PS 300K) FOLLOWED BY ENERGY MINIMIZATION. THE BEST STRUCTURE SELECTED WITH RESPECT TO RESTRAINT VIOLATIONS AND TOTAL ENERGY IS PRESENTED IN THIS ENTRY. | Discover |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATIONS, LOWEST TOTAL ENERGY |
| Conformers Calculated Total Number | 15 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING 1H-NMR SPECTROSCOPY ON THE C-TERMINAL DOMAIN (52-96)VPR. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Discover | BIOSYM | |
| 2 | structure solution | BRUKER UXNMR | UXNMR | |
| 3 | structure solution | BIOSYM/MSI FELIX | FELIX | |
