2JTB
Three dimensional solution structure of hainantoxin-III by 2D 1H-NMR
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D DQF-COSY | 5 mM entity_2, 25 mM [U-99% 2H] sodium acetate | 95% H2O/5% D2O | 25 | 4 | ambient | 298 | |
| 2 | 2D 1H-1H TOCSY | 5 mM entity_2, 25 mM [U-99% 2H] sodium acetate | 95% H2O/5% D2O | 25 | 4 | ambient | 298 | |
| 3 | 2D 1H-1H NOESY | 5 mM entity_2, 25 mM [U-99% 2H] sodium acetate | 95% H2O/5% D2O | 25 | 4 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, distance geometry | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | ||
