8RNP
Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with R-limonene
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 | 2021-05-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 75.010, 75.010, 186.085 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.850 - 1.920 |
| R-factor | 0.20167 |
| Rwork | 0.199 |
| R-free | 0.25618 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.405 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.850 | 1.960 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.062 | 0.625 |
| Rmeas | 0.067 | 0.675 |
| Rpim | 0.023 | 0.242 |
| Number of reflections | 39559 | 2581 |
| <I/σ(I)> | 12.7 | 1.6 |
| Completeness [%] | 95.4 | 94.2 |
| Redundancy | 6.5 | 6.2 |
| CC(1/2) | 0.999 | 0.923 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 26% PEG 4000, 100mM sodium acetate pH 4.6, 200mM ammonium sulfate. Soaking: 20 mM R-limonene, 16 hours, cryoprotected with 20% glycerol |
