6Q1X
Lasso peptide pandonodin
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D gCOSY | 6 mg/mL pandonodin | Methanol-d3 | 0 | 6.9 | 1 atm | 295 | Bruker AVANCE III 800 |
| 2 | 2D TOCSY | 6 mg/mL pandonodin | Methanol-d3 | 0 | 6.9 | 1 atm | 295 | Bruker AVANCE III 800 |
| 3 | 2D NOESY | 6 mg/mL pandonodin | Methanol-d3 | 0 | 6.9 | 1 atm | 295 | Bruker AVANCE III 800 |
| 4 | 2D 1H-13C HSQC | 6 mg/mL pandonodin | Methanol-d3 | 0 | 6.9 | 1 atm | 295 | Bruker AVANCE III 800 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 18 |
| Representative Model | 1 (target function) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | MestreLab (Mnova / MestReNova / MestReC) | 11.0 | Mestrelab Research |
| 3 | chemical shift assignment | MestreLab (Mnova / MestReNova / MestReC) | 11.0 | Mestrelab Research |
| 4 | peak picking | MestreLab (Mnova / MestReNova / MestReC) | 11.0 | Mestrelab Research |
| 2 | structure calculation | CYANA | 2.0 | Guntert, Mumenthaler and Wuthrich |
