THREE-DIMENSIONAL SOLUTION STRUCTURE OF OMEGA-CONOTOXIN TXVII, AN L-TYPE CALCIUM CHANNEL BLOCKER
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 5mM omega-conotoxin TxVII | 90% H2O/10% D2O | 0 | 5.6 | ambient | 288 | |
| 2 | DQF-COSY | 5mM omega-conotoxin TxVII | 90% H2O/10% D2O | 0 | 5.6 | ambient | 288 | |
| 3 | TOCSY | 5mM omega-conotoxin TxVII | 90% H2O/10% D2O | 0 | 5.6 | ambient | 288 | |
| 4 | 2D NOESY | 5mM omega-conotoxin TxVII | D2O | 0 | 5.6 | ambient | 288 | |
| 5 | DQF-COSY | 5mM omega-conotoxin TxVII | D2O | 0 | 5.6 | ambient | 288 | |
| 6 | PE-COSY | 5mM omega-conotoxin TxVII | D2O | 0 | 5.6 | ambient | 288 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing | The structures are based on a total of 452 restraints, 411 are NOE-derived distance constraints, 20 dihedral angle restraints, 21 distance restraints from hydrogen bonds and disulfide bonds. | UXNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | UXNMR | 970101.2 | Bruker |
| 2 | processing | UXNMR | 970101.2 | Bruker |
| 3 | data analysis | UXNMR | 970101.2 | Bruker |
| 4 | data analysis | X-PLOR | 3.1 | Brunger |
| 5 | refinement | X-PLOR | 3.1 | Brunger |
| 6 | structure solution | X-PLOR | 3.1 | Brunger |
