2LVG
NMR structure of HCV Non-structural protein AB, NS4B(1-40)
SOLUTION NMR
NMR Experiment | ||||||||
---|---|---|---|---|---|---|---|---|
Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-13C HSQC | 40 v/v H2O, 10 v/v [U-100% 2H] D2O, 50 v/v [U-100% 2H] TFE, 0.2 uM DSS | trifluoroethanol/water | 5 | ambient | 298 | ||
2 | 2D 1H-1H NOESY | 40 v/v H2O, 10 v/v [U-100% 2H] D2O, 50 v/v [U-100% 2H] TFE, 0.2 uM DSS | trifluoroethanol/water | 5 | ambient | 298 | ||
3 | 2D 1H-1H TOCSY | 40 v/v H2O, 10 v/v [U-100% 2H] D2O, 50 v/v [U-100% 2H] TFE, 0.2 uM DSS | trifluoroethanol/water | 5 | ambient | 298 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 500 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
torsion angle dynamics | TopSpin |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | structures with the least restraint violations |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 37 |
Representative Model | 1 (closest to the average) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | collection | TopSpin | Bruker Biospin | |
2 | processing | TopSpin | Bruker Biospin | |
3 | chemical shift assignment | Sparky | Goddard | |
4 | structure solution | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
5 | geometry optimization | TALOS | Cornilescu, Delaglio and Bax | |
6 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore |