SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 5mM Trop2ICP | trifluoroethanol/water | 0 | 7.4 | ambient | 298 | |
| 2 | 2D 1H-13C HSQC | 5mM Trop2ICP | trifluoroethanol/water | 0 | 7.4 | ambient | 298 | |
| 3 | 2D 1H-1H TOCSY | 5mM Trop2ICP | trifluoroethanol/water | 0 | 7.4 | ambient | 298 | |
| 4 | 2D 1H-1H NOESY | 5mM Trop2ICP | trifluoroethanol/water | 0 | 7.4 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | VNMRS | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | 3.0 | Guntert, Mumenthaler and Wuthrich |
| 2 | refinement | YASARA | Krieger | |
