2LA1
Expression in Pichia pastoris and backbone dynamics of dendroaspin, a three finger toxin
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 3.18 mM H2O-1 | 90% H2O/10% D2O | 4.0 | ambient | 300 | ||
| 2 | 2D 1H-1H TOCSY | 3.18 mM H2O-1 | 90% H2O/10% D2O | 4.0 | ambient | 300 | ||
| 3 | 2D 1H-15N HSQC | 1.92 mM [U-98% 15N] H2O-2 | 100% D2O | 4.0 | ambient | 300 | ||
| 4 | 3D 1H-15N NOESY | 1.92 mM [U-98% 15N] H2O-2 | 100% D2O | 4.0 | ambient | 300 | ||
| 5 | 3D 1H-15N TOCSY | 1.92 mM [U-98% 15N] H2O-2 | 100% D2O | 4.0 | ambient | 300 | ||
| 6 | 3D HNHA | 1.92 mM [U-98% 15N] H2O-2 | 100% D2O | 4.0 | ambient | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-distance geometry simulated annealing | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | Bruker Biospin | |
| 2 | peak picking | AURELIA | Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer | |
| 3 | chemical shift assignment | AURELIA | Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer | |
| 4 | refinement | X-PLOR | 3.85 | Brunger |
| 5 | refinement | X-PLOR NIH | ||
