SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 3mM PRL-3 U-15N, 50mM phosphate buffer, 0.1M NaCl, 10mM DTT, 0.1mM NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 0.1M NaCl | 6.8 | ambient | 308 | |
| 2 | HNHA | 3mM PRL-3 U-15N, 50mM phosphate buffer, 0.1M NaCl, 10mM DTT, 0.1mM NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 0.1M NaCl | 6.8 | ambient | 308 | |
| 3 | 3D_13C-separated_NOESY | 3mM PRL-3 U-15N,13C, 50mM phosphate buffer, 0.1M NaCl, 10mM DTT, 0.1mM NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 0.1M NaCl | 6.8 | ambient | 308 | |
| 4 | 2D NOESY | 3mM PRL-3, 50mM phosphate buffer, 0.1M NaCl, 10mM DTT, 0.1mM NaN3 | 100% D2O | 0.1M NaCl | 6.8 | ambient | 308 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| 2 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | The structures are based on a total of 2320 restraints, 1969 are NOE-derived distance constraints, 275 dihedral angle restraints, 76 distance restraints from hydrogen bonds | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 60 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using standard triple-resonance NMR spectroscopy |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.1 | Bruker Biospin |
| 2 | processing | Gifa | 4.31 | Delsuc |
| 3 | structure solution | ARIA | 1.1 | Nilges |
| 4 | refinement | CNS | 1.1 | Brunger |
