6R95
The solution NMR structure of cis-dicarba-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 | 1.35 mM NA- dicarba-brevinin-1BYa | trifluoroethanol/water | 0 | 7.4 | 1 atm | 298 | Bruker DRX 500 |
| 4 | 2D 1H-1H NOESY | 1.35 mM NA- dicarba-brevinin-1BYa | trifluoroethanol/water | 0 | 7.4 | 1 atm | 298 | Bruker DRX 500 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | 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 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | chemical shift assignment | NMRFAM-SPARKY | NMRFAM | |
| 4 | peak picking | NMRFAM-SPARKY | NMRFAM | |
