Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of 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 | 1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.9 | ambient | 300 | ||
| 2 | 2D TOCSY | 1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.9 | ambient | 300 | ||
| 3 | DQF-COSY | 1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.9 | ambient | 300 | ||
| 4 | 2D NOESY | 1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O | 100% D2O | 4.9 | ambient | 300 | ||
| 5 | 2D TOCSY | 1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O | 100% D2O | 4.9 | ambient | 300 | ||
| 6 | 2D TOCSY | 1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O | 100% D2O | 4.9 | ambient | 310 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1B | Carlisle, M., Steele, D., Miller, M. |
| 2 | processing | VNMR | 6.1B | Carlisle, M., Steele, D., Miller, M. |
| 3 | data analysis | XEASY | 1994 | Xia, T.-H., Bartel, C. |
| 4 | refinement | Amber | 5.0 | Kollman, P.A., Case, D., Merz, K., Cheatham, T., Simmerling, C., Pharmaceuticals, V. |
