1H5O
Solution structure of Crotamine, a neurotoxin from Crotalus durissus terrificus
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | TOCSY | 1MM CROTAMINE, H2O/TFE (70/30) | 4.0 | 308 | ||||
| 2 | NOESY | 1MM CROTAMINE, H2O/TFE (70/30) | 4.0 | 308 | ||||
| 3 | DQF-COSY | 1MM CROTAMINE, H2O/TFE (70/30) | 4.0 | 308 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| 2 | Bruker | DMX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | SEE JRNL CITATION | DISCOVER |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION, LEAST RESIDUAL DEVIATIONS FROM IDEALIZED GEOMETRY |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 26 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR 1H-1H 2D NMR ON THE NATURAL TOXIN EXTRACTED FROM THE SNAKE VENOM. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | DISCOVER | BIOSYM | |
| 2 | structure solution | MSI DISCOVER | DISCOVER | |
