SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 200 mM | 6.0 | 1 atm | 298 | |||
| 2 | TOCSY | 200 mM | 6.0 | 1 atm | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL ABOVE | CNS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 25 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | STRUCTURE WAS DETERMINED USING 15N-LEBELLED AND 13C,15N-LABELLED SEC5 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | 1.1 | BRUNGER |
| 2 | structure solution | CNS/ARIA1.1 | ||
