2K98
Helical hairpin structure of potent antimicrobial peptide MSI-594 in the presence of Lipopolysaccharide micelle
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 0.5mM MSI-594, 0.13mg/mL LPS | 90% H2O/10% D2O | 4.5 | 298 | |||
| 2 | 2D 1H-1H trNOESY | 0.5mM MSI-594, 0.13mg/mL LPS | 90% H2O/10% D2O | 4.5 | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-distance geometry simulated annealing | DYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using tr-NOE data |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | DYANA | 1.5 | Guntert, Braun and Wuthrich |
