8RNL
Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with lauric acid
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 | 2021-04-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 75.405, 75.405, 186.254 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.980 - 1.600 |
| R-factor | 0.17159 |
| Rwork | 0.170 |
| R-free | 0.19683 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.336 |
| 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] | 47.980 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.054 | 0.580 |
| Rmeas | 0.058 | 0.623 |
| Rpim | 0.021 | 0.226 |
| Number of reflections | 71809 | 3484 |
| <I/σ(I)> | 18.2 | 2.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 | 7.5 |
| CC(1/2) | 0.999 | 0.942 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 30% PEG 4000, 200mM ammonium sulfate. Soaking: 30mM lauric acid, 1h30, cryoprotected with 15% glycerol |
