5X3L
Solution structure of a novel antimicrobial peptide, P1, from jumper ant Myrmecia pilosula
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 2 mM unlabeled peptide | 90% H2O/10% D2O | 5.0 | 310 | Bruker AVANCE 600 | ||
| 2 | 2D 1H-1H NOESY | 2 mM unlabeled peptide | 90% H2O/10% D2O | 5.0 | 310 | Bruker AVANCE 800 | ||
| 3 | 2D 1H-1H TOCSY | 2 mM unlabeled peptide | 90% H2O/10% D2O | 5.0 | 310 | Bruker AVANCE 800 | ||
| 4 | 2D 1H-1H COSY | 2 mM unlabeled peptide | 90% H2O/10% D2O | 5.0 | 310 | Bruker AVANCE 800 | ||
| 5 | 2D 1H-1H COSY | 2 mM unlabeled peptide | 90% H2O/10% D2O | 5.0 | 310 | Bruker AVANCE 800 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| 2 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | Sparky | WIN-92 | Goddard |
| 2 | refinement | CNS | 1.2 | Brunger, Adams, Clore, Gros, Nilges and Read |
