SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | 2mM unlabeled | 90%H2O/10%D2O or 99.996% D2O | 10mM sodium phosphate | 6.5 | ambient | 294 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 800 |
| 2 | Bruker | DRX | 600 |
| 3 | Bruker | DRX | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Distance geometry & Simulated annealing + Susceptibility anisotropy | The structures are refined using residual dipolar coupling constraints | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | The submitted conformer models are the 32 structures with lowest energy and acceptable covalent geometry |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 32 |
| Representative Model | 1 (major conformers(1-15)) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using standard 2D and 3D techniques |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 98 | Bruker Inc. |
| 2 | data analysis | Sparky | 3.95 | UCSF |
| 3 | refinement | X-PLOR | 3.1 | Brunger et al. |
| 4 | refinement | CNS | 1.0 | Brunger et al. |
