SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1.7 mM bucandin | 90% H2O/10% D2O | no salt added | 3.0 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics | The structures are based on a total of 1363 restraints, 1258 are NOE-derived distance constraints, 61 dihedral angle restraints, 44 distance restraints from hydrogen bonds. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 6000 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 10 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structures were determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 2.6 | Bruker |
| 2 | data analysis | XEASY | 1.3.13 | Bartels, C., Xia T., Billeter, M., Guntert, P., Wuthrich, K. |
| 3 | data analysis | INFIT | Szyperski, I., Guntert, P., Otting, G., Wuthrich, K. | |
| 4 | structure solution | NOAH | Mumenthaler, C., Guntert, P., Braun, W., Wuthrich, K. | |
| 5 | structure solution | DYANA | 1.5 | Guntert, P., Mumenthaler, C., Wuthrich, K. |
| 6 | structure solution | X-PLOR | 3.843 | Brunger, A.T. |
| 7 | refinement | X-PLOR | 3.843 | Brunger, A.T. |
