1WM7
Solution Structure of BmP01 from the Venom of Scorpion Buthus martensii Karsch, 9 structures
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY, 2D TOCSY, DQF-COSY | 3.25mM | 90% H2O/10% D2O | 3.0 | ambient | 303 | ||
| 2 | 2D NOESY, 2D TOCSY | 3.25mM | 90% H2O/10% D2O | 3.0 | ambient | 313 | ||
| 3 | 2D NOESY, 2D TOCSY, DQF-COSY | 3.25mM | 100% D2O | 3.0 | ambient | 303 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry | the structure are based on a total of 381 constraints, 337 are NOE-derived distance constraints,21 dihedral angle constraints,23 distance constraints from seven hydrogen bonds and three disulfide bonds. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 9 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1B | Mike Carlisle, Dan Steele, Mike Miller |
| 2 | processing | VNMR | 6.1B | Mike Carlisle, Dan Steele, Mike Miller |
| 3 | data analysis | Sybyl(triadNMR model) | 6.3 | Tripos, Inc. |
| 4 | structure solution | Sybyl(DIANA program) | 6.3 | Tripos, Inc. |
| 5 | refinement | SYBYL | 6.3 | Tripos, Inc. |
