1HX2
SOLUTION STRUCTURE OF BSTI, A TRYPSIN INHIBITOR FROM BOMBINA BOMBINA.
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | TOCSY,NOESY | 1.5mM BSTI | 90% H2O/10% D2O | 5.0 | ambient | 283 | ||
| 2 | TOCSY,NOESY,DQF-COSY | 1.5mM BSTI | 90% H2O/10% D2O | 5.0 | ambient | 293 | ||
| 3 | TOCSY,NOESY,DQF-COSY | 1.5mM BSTI | 90% H2O/10% D2O | 5.0 | ambient | 298 | ||
| 4 | TOCSY,NOESY | 1.5mM BSTI | 90% H2O/10% D2O | 5.0 | ambient | 305 | ||
| 5 | TOCSY,NOESY,DQF-COSY,ECOSY | 1.5mM BSTI | 100% D2O | 5.0 | ambient | 293 | ||
| 6 | TOCSY,NOESY,DQF-COSY | 1.5mM BSTI | 100% D2O | 5.0 | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 750 |
| 2 | Bruker | AMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | Preliminary structures were generated with a torsion angle dynamics protocol within DYANA. Final structures were generated with TAD in XPLOR. Structures were energy minimised under influence of the CHARMM forcefield. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (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 | collection | XwinNMR | 2.6 | Bruker |
| 2 | processing | XwinNMR | 2.6 | Bruker |
| 3 | data analysis | XEASY | 1.3.7 | Eccles |
| 4 | refinement | DYANA | 1.5 | Guentert |
| 5 | refinement | X-PLOR | 3.815 | Brunger |
| 6 | refinement | CHARMM | 21 | Brooks |
