SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1.6 mM D-kalata B1 | 90% H2O/10% D2O | 1 | 3.5 | ambient | 290 | |
| 2 | 2D DQF-COSY | 1.6 mM D-kalata B1 | 90% H2O/10% D2O | 1 | 3.5 | ambient | 290 | |
| 3 | 2D 1H-1H NOESY | 1.6 mM D-kalata B1 | 90% H2O/10% D2O | 1 | 3.5 | ambient | 290 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | ARX | 500 |
| 2 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | Protocol within CNS | 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 | 3.5 | Bruker Biospin |
| 2 | structure solution | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 3 | data analysis | Sparky | Goddard | |
| 4 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
