1DW5
NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: NO CONSTRAINTS ON DISULPHIDE BRIDGES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1 | 0 | 3.50 | AMBIENT | 283.00 | ||
| 2 | 2D COSY | 1 | 0 | 3.50 | AMBIENT | 283.00 | ||
| 3 | 2D HOHAHA | 1 | 0 | 3.50 | AMBIENT | 283.00 | ||
| 4 | 2D 13C-1H HSQC | 1 | 0 | 3.50 | AMBIENT | 283.00 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 500 |
| 2 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | SUBSTRUCTURE EMBEDDING BY DISTANCE GEOMETRY, SIMULATED ANNEALING REGULARISATION OF FULL STRUCTURE, SIMULATED ANNEALING REFINEMENT | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 25 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | TEMPERATURE DEPENDENCE OF CHEMICAL SHIFTS, NH EXCHANGE INTO D2O, RELAXATION MEASUREMENTS AT 500 AND 600 MHZ |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | XwinNMR | 1.2 | |
| 2 | structure solution | Felix | 2.10 | |
| 3 | structure solution | X-PLOR | 3.1 | |
| 4 | refinement | X-PLOR | 3.1 | |
