SOLUTION NMR
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 500 |
| 2 | Varian | INOVA | 600 |
| 3 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | 1283 NOE-derived distance constraints, 47 dihedral angle restraints,31 distance restraints from hydrogen bonds. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 47 |
| Representative Model | 11 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 5.3 | |
| 2 | data analysis | ANSIG | 3.3 | Kraulis |
| 3 | structure solution | X-PLOR | 3.851 | Brunger |
| 4 | refinement | X-PLOR | 3.851 | Brunger |
