SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 2.4 mM toxin Cn5-1 | 90% H2O/10% D2O | 10 | 4.5 | ambient | 313 | |
| 2 | 2D 1H-1H COSY | 2.4 mM toxin Cn5-1 | 90% H2O/10% D2O | 10 | 4.5 | ambient | 313 | |
| 3 | 2D 1H-1H NOESY | 2.4 mM toxin Cn5-1 | 90% H2O/10% D2O | 10 | 4.5 | ambient | 313 | |
| 4 | 2D 1H-1H NOESY | 2.4 mM toxin Cn5-2 | 100% D2O | 10 | 4.5 | ambient | 313 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | VnmrJ | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 15 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VnmrJ | Varian | |
| 2 | processing | NMRView | Johnson, One Moon Scientific | |
| 3 | structure solution | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 4 | structure solution | ARIA | 2.2 | Linge, O'Donoghue and Nilges |
| 5 | refinement | ARIA | 2.2 | Linge, O'Donoghue and Nilges |
