Three-dimensional Solution Strucutre of Aptotoxin VII, from the venom of a Trap-door Spider
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 10mM Aptotoxin; 90% H2O, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | ambient | 288 | |
| 2 | DQF-COSY | 10mM Aptotoxin; 90% H2O, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | ambient | 288 | |
| 3 | 2D TOCSY | 10mM Aptotoxin; 90% H2O, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | ambient | 288 | |
| 4 | 2D NOESY | 10mM Aptotoxin; D2O | D2O | 0 | 3.5 | ambient | 288 | |
| 5 | 2D TOCSY | 10mM Aptotoxin; D2O | D2O | 0 | 3.5 | ambient | 288 | |
| 6 | PE-COSY | 10mM Aptotoxin; D2O | D2O | 0 | 3.5 | ambient | 288 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing molecular dynamics | The structures are based on a total of 392 restraints, 358 are NOE-derived distance constraints, 19 dihedral angle restraints, 15 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 | 18 |
| 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 | UXNMR | 96 | Bruker |
| 2 | processing | UXNMR | 96 | Bruker |
| 3 | refinement | X-PLOR | 3.1 | |
| 4 | structure solution | X-PLOR | 3.1 | Brunger |
