6G4I
The solution NMR structure of brevinin-1BYa in 33% trifluoroethanol
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1.5 mM NA- Brevinin-1BYa | trifluoroethanol/water | 0 | 7 | 10000 Pa | 298 | Bruker AVANCE DRX 500 |
| 2 | 2D 1H-1H NOESY | 1.5 mM NA- Brevinin-1BYa | trifluoroethanol/water | 0 | 7 | 10000 Pa | 298 | Bruker AVANCE DRX 500 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE DRX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (medoid) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 2 | peak picking | NMRFAM-SPARKY | National Magnetic Resonance Facility at Madison | |
| 1 | structure calculation | CYANA | Guntert P. | |
