SOLUTION STRUCTURE OF THE INSECTICIDAL CALCIUM CHANNEL BLOCKER OMEGA-ATRACOTOXIN-HV2A
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | H2O 2D_NOESY | 1.2 mM omega-atracotoxin-Hv2a | 95% H2O, 5% D2O, 5 micromolar chloramphenicol, 100 micromolar TSP | 0.005 | 4.71 | 1 atm | 296 | |
| 2 | D2O 2D_NOESY | 1.2 mM omega-atracotoxin-Hv2a | 95% H2O, 5% D2O, 5 micromolar chloramphenicol, 100 micromolar TSP | 0.005 | 4.71 | 1 atm | 296 | |
| 3 | 2D TOCSY | 1.2 mM omega-atracotoxin-Hv2a | 95% H2O, 5% D2O, 5 micromolar chloramphenicol, 100 micromolar TSP | 0.005 | 4.71 | 1 atm | 288 | |
| 4 | E-COSY | 1.2 mM omega-atracotoxin-Hv2a | 95% H2O, 5% D2O, 5 micromolar chloramphenicol, 100 micromolar TSP | 0.005 | 4.71 | 1 atm | 288 | |
| 5 | DQF-COSY | 1.2 mM omega-atracotoxin-Hv2a | 100% D2O | 0.005 | 4.71 | 1 atm | 296 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| 2 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| TORSION ANGLE DYNAMICS FOLLOWED BY DYNAMICAL SIMULATED ANNEALING | The structures are based on a total of 430 NOE-derived distance restraints, 34 dihedral-angle restraints, plus 24 restraints defining 12 hydrogen bonds. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear NMR techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.0 | Bruker Analytik GmbH |
| 2 | processing | XwinNMR | 2.0 | Bruker Analytik GmbH |
| 3 | processing | Felix | 97 | Molecular Simulations Inc. |
| 4 | data analysis | XEASY | 1.3.13 | Tai-he Xia & Christian Bartels |
| 5 | structure solution | DYANA | 1.5 | Peter Guentert |
| 6 | refinement | X-PLOR | 3.1 | Axel Brunger |
| 7 | collection | VNMR | 6.1B | Varian Inc. |
