2JXF
The solution structure of HCV NS4B(40-69)
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 1mM NS4B(40-69); 50% v/v Trifluoro Ethanol D2OH; 50% v/v H2O | 50% v/v Trifluoro Ethanol D2OH; 50% v/v H2O | 0 | 6.5 | ambient | 298 | |
| 2 | 2D 1H-1H TOCSY | 1mM NS4B(40-69); 50% v/v Trifluoro Ethanol D2OH; 50% v/v H2O | 50% v/v Trifluoro Ethanol D2OH; 50% v/v H2O | 0 | 6.5 | ambient | 298 | |
| 3 | 2D 1H-13C HSQC | 1mM NS4B(40-69); 50% v/v Trifluoro Ethanol D2OH; 50% v/v H2O | 50% v/v Trifluoro Ethanol D2OH; 50% v/v H2O | 0 | 6.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-distance geometry simulated annealing | VNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 30 |
| Representative Model | 1 (lowest rmsd deviation from the ensemble) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | Varian | |
| 2 | chemical shift assignment | Sparky | Goddard | |
| 3 | structure solution | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 4 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
