1OT0
Structure of Antimicrobial Peptide, HP (2-20) and its Analogues Derived from Helicobacter pylori, as Determined by 1H NMR Spectroscopy
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY, NOESY, DQF-COSY, PECOSY | 1.5MM PEPTIDE; 150MM SDS MICELLES; | 90% H2O/10% D2O | 6.0 | ambient | 318 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 400 |
| 2 | Bruker | AVANCE | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with acceptable covalent geometry |
| Conformers Calculated Total Number | 80 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 8 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CNS | 1.1 | BRUNGER |
| 2 | data analysis | XwinNMR | 2.5 | |
| 3 | processing | Felix | 95.0 | |
| 4 | refinement | CNS | 1.1 | BRUNGER |
