SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 3.3 mM NuiA 15N, 13C, 1H; 90 mM Deuterated Tris; | 90% H20, 10% D2O | 7 | 1 atm | 303 | ||
| 2 | 3D_15N-separated_NOESY | 3.3 mM NuiA 15N, 13C, 1H; 90 mM Deuterated Tris; | 90% H20, 10% D2O | 7 | 1 atm | 303 | ||
| 3 | 4D_13C/15N-separated_NOESY | 3.3 mM NuiA 15N, 13C, 1H; 90 mM Deuterated Tris; | 90% H20, 10% D2O | 7 | 1 atm | 303 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 500 |
| 2 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing torsion angle dynamics followed by cartesian dynamics | NMRPipe | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 160 |
| Conformers Submitted Total Number | 7 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | NMRPipe | 1.8 | Delaglia |
| 2 | data analysis | NMRView | 5.0.4 | Johnson |
| 3 | structure solution | CNS | 1.0 | Brunger |
| 4 | refinement | ARIA | 1.0 | Nilges |
