DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF AESCULUS HIPPOCASTANUM ANTIMICROBIAL PROTEIN 1 (AH-AMP1) BY 1H NMR, 25 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 4.1 | 1 atm | 292.5 | ||||
| 2 | TOCSY | 4.1 | 1 atm | 292.5 | ||||
| 3 | DQFCOSY | 4.1 | 1 atm | 292.5 | ||||
| 4 | E.COSY | 4.1 | 1 atm | 292.5 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AM500 | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND SIMULATED ANNEALING | SIMULATED ANNEALING PROTOCOL ADOPTED FROM NILGES ET AL. 1988, FEBS LETTERS, VOL. 239, PP129-136. | Discover |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION AND ENERGY |
| Conformers Calculated Total Number | 500 |
| Conformers Submitted Total Number | 25 |
| Additional NMR Experimental Information | |
|---|---|
| Details | 2D HOMONUCLEAR 1H NMR WAS USED TO EXTRACT DISTANCE AND TORSIONAL CONSTRAINTS. RMSD BACKBONE ATOMS 0.81 +/- 0.12. RMSD ALL ATOMS 1.25 +/- 0.13. THE AMBER FORCEFIELD WAS USED FOR THE SIMULATED ANNEALING. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Discover | BIOSYM | |
| 2 | structure solution | DIANA/REDAC | ||
| 3 | structure solution | Discover | ||
