SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 4mM NT2 | 90% H2O/10% D2O | 4.0 | ambient | 300 | ||
| 2 | DQF-COSY | 4mM NT2 | 90% H2O/10% D2O | 4.0 | ambient | 300 | ||
| 3 | E-COSY | 4mM NT2 | 90% H2O/10% D2O | 4.0 | ambient | 300 | ||
| 4 | 2D TOCSY | 4mM NT2 | 90% H2O/10% D2O | 4.0 | ambient | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Simulated annealing, molecular dynamics | Felix | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 30 |
| Conformers Submitted Total Number | 18 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | Felix | 98 | MSI |
| 2 | collection | XwinNMR | 1.0 | BRUKER |
| 3 | structure solution | CNS | 1.0 | A.T. Brunger |
| 4 | refinement | CNS | 1.0 | A.T. Brunger |
