SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 15N-EDITED 3D NOESY | 5.70 | 298.00 | |||||
| 2 | 13C -EDITED 3D NOESY | 5.70 | 298.00 | |||||
| 3 | 2D NOESY | 5.70 | 298.00 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX500 | 500 |
| 2 | JEOL | ARX500 | 600 |
| 3 | JEOL | ALPHA600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | STRUCTURAL STATISTICS: AVERAGE SD RMSD FROM EXPERIMENTAL DISTANCE RESTRAINTS ALL (1453) 0.025 A 0.001 A INTRARESIDUE NOE (415) 0.022 A 0.001 A SEQUENTIAL NOE (|I-J|=1) (381) 0.025 A 0.003 A MEDIUM RANGE NOE (1<|I-J|<5) (242) 0.026 A 0.004 A LONG RANGE NOE (|I-J|>=5) (363) 0.022 A 0.003 A HYDROGEN BOND (52)* 0.051 A 0.002 A | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | THE LOWEST TARGET FUNCTIONS |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | X-PLOR | 3.1 | |
