Solution structure of a novel D-amiNo acid containing conopeptide, conomarphin at pH 5
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 2.0 mM mr12 at pH5, 20 mM potassium phosphate | 90% H2O/10% D2O | 20 | 5 | ambient | 300 | |
| 2 | 2D 1H-1H TOCSY | 2.0 mM mr12 at pH5, 20 mM potassium phosphate | 90% H2O/10% D2O | 20 | 5 | ambient | 300 | |
| 3 | 2D 1H-1H NOESY | 2.0 mM mr12 at pH5, 20 mM potassium phosphate | 100% D2O | 20 | 5 | ambient | 300 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 3.5 | Bruker Biospin |
| 2 | processing | TopSpin | 1.3 | Bruker Biospin |
| 3 | data analysis | Sparky | 3.113 | Goddard |
| 4 | data analysis | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 5 | refinement | Amber | 9.0 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Koll |
