SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | 2.4mM Grammotoxin NA; 90% H2O, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 1 atm | 283 | |
| 2 | E-COSY | 2.4mM Grammotoxin NA; 90% H2O, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 1 atm | 283 | |
| 3 | 2D NOESY | 2.4mM Grammotoxin NA; 90% H2O, 10% D2O | 90% H2O/10% D2O | 0 | 3.5 | 1 atm | 283 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Additional comments about the NMR refinement can be placed here, e.g. the structures are based on a total of 561 restraints, 536 are NOE-derived distance constraints, 20 dihedral angle restraints,5 distance restraints from hydrogen bonds. | X-PLOR |
| 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 TECHNIQUES. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | data analysis | ANSIG | 3.3 | Kraulis |
| 3 | collection | XwinNMR | 1.3 | Bruker |
