SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | PE-COSY | 10mM VSTx; 90% H20, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 283 | ||
| 2 | DQF-COSY | 10mM VSTx; 90% H20, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 283 | ||
| 3 | 2D NOESY | 10mM VSTx; 90% H20, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 283 | ||
| 4 | 2D TOCSY | 10mM VSTx; 90% H20, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 283 | ||
| 5 | 2D NOESY | 10mM VSTx; 90% H20, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing | The structures are based on a total of 756 restraints, 721 are NOE derived distance constraints, 18 dihedral angle restraints, 8 distance restraints from hydrogen bonds, and 9 distance restraints from disulfide bonds. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations, structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 7 (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 | structure solution | X-PLOR | 3.851 | Brunger |
| 2 | refinement | X-PLOR | 3.851 | |
| 3 | collection | XwinNMR | 3.0 | Bruker |
| 4 | processing | XwinNMR | 3.0 | Bruker |
