Solution structure of BmBKTx1 a new potassium channel blocker from the Chinese Scorpion Buthus martensi Karsch
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 3mM BmBKTx1; pH 5.0 | 0.45ml of 90% H2O, 10% D2O (v/v) | 5.0 | 1 atm | 300 | ||
| 2 | 2D TOCSY | 3mM BmBKTx1; pH 5.0 | 0.45ml of 90% H2O, 10% D2O (v/v) | 5.0 | 1 atm | 300 | ||
| 3 | DQF-COSY | 3mM BmBKTx1; pH 5.0 | 0.45ml of 90% H2O, 10% D2O (v/v) | 5.0 | 1 atm | 300 | ||
| 4 | 2D TOCSY | 3mM BmBKTx1 | 99.96% D2O | 5.0 | 1 atm | 292 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, energy minimization | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 21 |
| Representative Model | 1 (minimized average structure) |
| Additional NMR Experimental Information | |
|---|---|
| Details | the structures are based on a total of 322 restraints, 287 are NOE-derived distance constraints, 21 dihedral angle restraints, 14 distance restraints from hydrogen bonds |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CNS | 1.0 | |
| 2 | data analysis | XEASY | 3.2 | Wuthrich, K |
| 3 | data analysis | DIANA | 2.8 | Peter Guntert |
| 4 | refinement | CNS | 1.0 | |
