9HEA
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) in complex with dodecane
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 | 2021-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 271.504, 74.713, 106.253 |
| Unit cell angles | 90.00, 111.70, 90.00 |
Refinement procedure
| Resolution | 49.410 - 2.550 |
| R-factor | 0.18676 |
| Rwork | 0.185 |
| R-free | 0.21357 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.343 |
| 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] | 49.410 | 2.610 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.122 | 0.706 |
| Rmeas | 0.132 | 0.764 |
| Rpim | 0.052 | 0.289 |
| Number of reflections | 64666 | 4517 |
| <I/σ(I)> | 12.1 | 3.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.6 | 7 |
| CC(1/2) | 0.996 | 0.930 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.95M ammonium sulphate, 100 mM HEPES pH 7.5; additive: spermine tetrahydrochloride Soaking: 25 mM myristic acid 4 hours, cryoprotected with 20% glycerol |
