6AAB
Thanatin in presence of DPC
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 0.28 mM thanatin | 90% H2O/10% D2O | 125 mM | 5 | 1 atm | 308 | Bruker DRX 600 |
| 2 | 2D TOCSY | 0.28 mM thanatin | 90% H2O/10% D2O | 125 mM | 5 | 1 atm | 308 | Bruker DRX 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| na | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | Sparky | Goddard | |
| 2 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | collection | TopSpin | Bruker Biospin | |
| 4 | refinement | CYANA | ||
