SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 4.0mM BmPP, 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.5 | 1 atm | 303 | ||
| 2 | DQF-COSY | 4.0mM BmPP, 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.5 | 1 atm | 303 | ||
| 3 | 2D TOCSY | 4.0mM BmPP, 90% H2O, 10% D2O | 90% H2O/10% D2O | 4.5 | 1 atm | 303 | ||
| 4 | 2D NOESY | 4.0mM BmPP | 100% D2O | 4.5 | 1 atm | 303 | ||
| 5 | DQF-COSY | 4.0mM BmPP | 100% D2O | 4.5 | 1 atm | 303 | ||
| 6 | 2D TOCSY | 4.0mM BmPP | 100% D2O | 4.5 | 1 atm | 303 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry simulated annealing | the structures are based on a total of 200 restraints, 200 are NOE-derived unambiguous distance constraints, 72 are NOE-derived ambiguous distance constraints, 17 dihedral angle restraints,14 distance restraints from hydrogen bonds. | ARIA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 5 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | ARIA | 1.0 | Nilges |
| 2 | structure solution | CNS | 1.0 | Brunger |
| 3 | refinement | CNS | 1.0 | Brunger |
