2A2V
The solution structure of Jingzhaotoxin-XI
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 5mM Jingzhaotoxin-XI 1H, 20mM phosphate buffer NA, 90% H2O, 10% D2O | 90% H2O/10% D2O | 20 | 4.5 | ambient | 298 | |
| 2 | 2D TOCSY | 5mM Jingzhaotoxin-XI 1H, 20mM phosphate buffer NA, 90% H2O, 10% D2O | 90% H2O/10% D2O | 20 | 4.5 | ambient | 298 | |
| 3 | DQF-COSY | 5mM Jingzhaotoxin-XI 1H, 20mM phosphate buffer NA, 90% H2O, 10% D2O | 90% H2O/10% D2O | 20 | 4.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing | X-PLOR | |
| 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) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | NIH2.9.6 | |
