SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 10mM GsMTx-4 | 90% H2O/10% D2O | 0 | 3.5 | ambient | 288 | |
| 2 | DQF-COSY | 10mM GsMTx-4 | 90% H2O/10% D2O | 0 | 3.5 | ambient | 288 | |
| 3 | PE-COSY | 10mM GsMTx-4 | 90% H2O/10% D2O | 0 | 3.5 | ambient | 288 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | The submitted confomer models are those with the lowest energy, the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 3 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | Additional comments about the NMR refinement can be placed here, e.g.The structures are based on a total of 630 restraints, 591 are NOE-derived distance constraints, 27 dihedral angle restraints, 12 distance restraints from hydrogen bonds, and 9 distance restraints from disulfide bonds. This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.851 | A. T. Brunger |
| 2 | refinement | X-PLOR | 3.851 | |
| 3 | collection | XwinNMR | 3.0 | Bruker |
| 4 | processing | XwinNMR | 3.0 | Bruker |
