SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H COSY | 3.5 mM protein, 350 mM [U-99% 2H] DPC | 90% H2O/10% D2O | 3.5 | ambient | 313 | ||
| 2 | 2D 1H-1H TOCSY | 3.5 mM protein, 350 mM [U-99% 2H] DPC | 90% H2O/10% D2O | 3.5 | ambient | 313 | ||
| 3 | 2D 1H-1H NOESY | 3.5 mM protein, 350 mM [U-99% 2H] DPC | 90% H2O/10% D2O | 3.5 | ambient | 313 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (minimized average structure) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 3.1 | Bruker Biospin |
| 2 | chemical shift assignment | XwinNMR | 3.1 | Bruker Biospin |
| 3 | processing | TopSpin | 3.2 | Bruker Biospin |
| 4 | chemical shift assignment | TopSpin | 3.2 | Bruker Biospin |
| 5 | peak picking | AURELIA | 3.8 | BRUKER |
| 6 | refinement | X-PLOR | 3.851 | Brunger |
