9HEB
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) in complex with tetradecane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 272.422, 75.256, 106.362 |
| Unit cell angles | 90.00, 111.75, 90.00 |
Refinement procedure
| Resolution | 48.690 - 2.550 |
| R-factor | 0.19018 |
| Rwork | 0.188 |
| R-free | 0.22490 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.455 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.690 | 2.610 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.152 | 0.744 |
| Rmeas | 0.169 | 0.827 |
| Rpim | 0.073 | 0.357 |
| Number of reflections | 64697 | 4538 |
| <I/σ(I)> | 11.9 | 3.5 |
| Completeness [%] | 98.8 | 98.4 |
| Redundancy | 5.1 | 5.3 |
| CC(1/2) | 0.993 | 0.869 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.85M ammonium sulphate, 100 mM HEPES pH 7.5; additive: 30% v/v ethylene glycol Soaking: 35 mM tetradecane 3 hours, cryoprotected with 20% glycerol |
