1RMK
Solution structure of conotoxin MrVIB
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | ~1 mM MrVIB | 50% CD3CN, 40% H2O, 10% D20 | 3.5 | ambient | 290 | ||
| 2 | DQF-COSY | ~1 mM MrVIB | 50% CD3CN, 40% H2O, 10% D20 | 3.5 | ambient | 290 | ||
| 3 | E-COSY | ~1 mM MrVIB | 50% CD3CN, 40% H2O, 10% D20 | 3.5 | ambient | 290 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | The structures are based on 189 NOE-derived restraints, 15 dihedral angle restraints and 10 distance restraints from hydrogen bonds. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker |
| 2 | processing | XwinNMR | 2.6 | Bruker |
| 3 | data analysis | XEASY | 1.3.7 | Eccles, C. |
| 4 | structure solution | CNS | 1.1 | Brunger |
| 5 | refinement | CNS | 1.1 | Brunger |
