Structure of the cantionic, antimicrobial hexapeptide cyclo(RRWWFR) bound to DPC-micelles
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 2.5 mM cRW2, 50 mM DPC, H2O/D2O:9/1 | H2O/D2O 9/1 | 6.3 | 1 atm | 300 | ||
| 2 | 2D TOCSY | 2.5 mM cRW2, 50 mM DPC, H2O/D2O:9/1 | H2O/D2O 9/1 | 6.3 | 1 atm | 300 | ||
| 3 | DQF-COSY | 2.5 mM cRW2, 50 mM DPC, H2O/D2O:9/1 | H2O/D2O 9/1 | 6.3 | 1 atm | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 2.6 | Bruker |
| 2 | data analysis | Sparky | 3.1 | Goddard, T.D., Kneller, D.G. |
| 3 | structure solution | Amber | 6.0 | Case, D.A. et al. |
| 4 | refinement | Amber | 6.0 | Case, D.A. et al. |
