SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 2.5 mM U-15N,13C | 90% H2O/10% D2O | 6.75 | 1 atm | 298 | ||
| 2 | 3D_15N-separated_NOESY | 2.5 mM U-15N,13C | 90% H2O/10% D2O | 6.75 | 1 atm | 298 | ||
| 3 | HNHA | 2.5 mM U-15N,13C | 90% H2O/10% D2O | 6.75 | 1 atm | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Simulated annealing and CHARMM22 water refinement | The structure is based on 1040 NOE-derived distance constraints, 133 dihedral angle constraints, 13 distance constraints from hydrogen bonds | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with acceptable covalent geometry,structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.8 | Brunger |
| 2 | refinement | X-PLOR | 3.8 | Brunger |
