SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 6mM t-MccJ25 | 100% CD3OH | 0 | ambient | 295 | ||
| 2 | 2D TOCSY | 6mM t-MccJ25 | 100% CD3OH | 0 | ambient | 295 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Structures were calculated using torsion angle dynamics in CNS and refined in explicit solvent. | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker |
| 2 | data analysis | XEASY | 1.3.7 | Eccles et al. |
| 3 | structure solution | CNS | 1.0 | Brunger et al. |
| 4 | refinement | CNS | 1.0 | Brunger et al. |
