2JUQ
alpha-RgIA, a Novel Conotoxin that Blocks the alpha9-alpha10 nAChR
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 1.0 mM alpha-RgIA | 95% H2O/5% D2O | 4.6 | 298 | |||
| 2 | 2D 1H-1H TOCSY | 1.0 mM alpha-RgIA | 95% H2O/5% D2O | 4.6 | 298 | |||
| 3 | 2D DQF-COSY | 1.0 mM alpha-RgIA | 95% H2O/5% D2O | 4.6 | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
