SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | CBT2 4mM | 90% H2O/10% D2O | 4.0 | 300 | |||
| 2 | 2D NOESY | CBT2 4mM | 90% H2O/10% D2O | 4.0 | 300 | |||
| 3 | 2D NOESY | CBT2 4mM | 99.98% D2O | 4.0 | 300 | |||
| 4 | DQF-COSY | CBT2 4mM | 99.98% D2O | 4.0 | 300 | |||
| 5 | E-COSY | CBT2 4mM | 99.98% D2O | 4.0 | 300 | |||
| 6 | TOCSY | CBT2 4mM | 90% H2O/10% D2O | 4.0 | 300 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, molecular dynamics | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with favorable non-bond energy,structures with the least restraint violations |
| Conformers Calculated Total Number | 30 |
| Conformers Submitted Total Number | 18 |
| Representative Model | 1 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 1.0 | Bruker |
| 2 | data analysis | Felix | 98 | MSI |
| 3 | structure solution | CNS | 1.0 | Brunger |
| 4 | refinement | CNS | 1.0 | Brunger |
