SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1.4mM SODD U-15N,13C; 20mM phosphate buffer, pH6.0; 50mM NaCl; | 94% H20 6%, D2O | 6.0 | ambient | 300 | ||
| 2 | 3D_13C-separated_NOESY | 1.4mM SODD U-15N,13C; 20mM phosphate buffer, NA; 50mM NaCl; | 100% D2O | 6.0 | ambient | 300 | ||
| 3 | 3D_13C-methyl_selective_NOESY | 1.4mM SODD U-15N,13C; 20mM phosphate buffer, pH6.0; 50mM NaCl; | 94% H20 6%, D2O | 6.0 | ambient | 300 | ||
| 4 | 2D NOESY | 1.4mM SODD U-15N,13C; 20mM phosphate buffer, NA; 50mM NaCl; | 100% D2O | 6.0 | ambient | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle simulated annealing | Calculated from 723 NOE restraints, 52 from hydrogen bonds and 140 dihedral restraints | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 400 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker |
| 2 | processing | XwinNMR | 2.6 | Bruker |
| 3 | data analysis | Sparky | 3.1 | Goddard, T.D.; Kneller, D.G. |
| 4 | refinement | CNS | 1.1 | Brunger, Adams, Clore, Delano, Gros, Grosse-Kunstleve, Jiang, Kuszewski, Nilges, Pannu, Read, Rice, Simonson, Warren |
