2PTA
PANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 3.45 | 310 | |||||
| 2 | ROESY | 3.45 | 310 | |||||
| 3 | TOCSY | 3.45 | 310 | |||||
| 4 | DQF-COSY | 3.45 | 310 | |||||
| 5 | AND P.E.COSY | 3.45 | 310 | |||||
| 6 | Y | 3.45 | 310 | |||||
| 7 | TOCSY | 3.45 | 310 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX-600 | 600.13 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY SIMULATED ANNEALING | 295 NOE DISTANCE CONSTRAINTS, 9 H-BONDS, 9 CHI ANGLE CONSTRAINTS. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | NO DISTANCE VIOLATIONS GREATER THAN 0.30 ANGSTROMS, NO ANGULAR VIOLATIONS > 5 DEG, TOTAL ENERGY < 120 KCAL/MOL |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure solution | X-PLOR | ||
