8RNQ
Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) 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) | 0.9793 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 76.283, 76.283, 186.687 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.720 - 1.800 |
| R-factor | 0.17626 |
| Rwork | 0.174 |
| R-free | 0.22033 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.491 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.720 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.038 | 0.644 |
| Rmeas | 0.041 | 0.700 |
| Rpim | 0.016 | 0.269 |
| Number of reflections | 51958 | 3003 |
| <I/σ(I)> | 22.7 | 2.2 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 6.4 | 6.4 |
| CC(1/2) | 0.999 | 0.919 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 15% PEG 4000, 200mM ammonium sulfate. Soaking: 25mM dodecane, 16 hours, cryoprotected with 15% glycerol |
