2KWZ
Solution structure of NS2 [60-99]
SOLUTION NMR
NMR Experiment | ||||||||
---|---|---|---|---|---|---|---|---|
Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-1H NOESY | 0.4 mM NS2[60-99], 50 % v/v [U-2H] TFE, 50 % v/v H2O, 0.2 uM DSS | trifluoroethanol/water | 0 | 6.0 | ambient | 298 | |
2 | 2D 1H-1H TOCSY | 0.4 mM NS2[60-99], 50 % v/v [U-2H] TFE, 50 % v/v H2O, 0.2 uM DSS | trifluoroethanol/water | 0 | 6.0 | ambient | 298 | |
3 | 2D 1H-13C HSQC | 0.4 mM NS2[60-99], 50 % v/v [U-2H] TFE, 50 % v/v H2O, 0.2 uM DSS | trifluoroethanol/water | 0 | 6.0 | 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 | 41 |
Representative Model | 1 (closest to the average) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | collection | TOPSPIN | Bruker Biospin | |
2 | data analysis | SPARKY | Goddard | |
3 | structure solution | X-PLOR_NIH | 2.24 | Schwieters, Kuszewski, Tjandra and Clore |
4 | refinement | X-PLOR_NIH | 2.24 | Schwieters, Kuszewski, Tjandra and Clore |