8RNO
Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with isophorone
This is a non-PDB format compatible entry.
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 | 76.233, 76.233, 185.484 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.070 - 2.050 |
| R-factor | 0.20396 |
| Rwork | 0.202 |
| R-free | 0.24785 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.294 |
| 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] | 48.070 | 2.110 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.051 | 0.558 |
| Rmeas | 0.055 | 0.602 |
| Rpim | 0.019 | 0.214 |
| Number of reflections | 33452 | 2627 |
| <I/σ(I)> | 16.4 | 2.3 |
| Completeness [%] | 95.2 | 97.6 |
| Redundancy | 6.7 | 6.6 |
| CC(1/2) | 0.999 | 0.922 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 12% PEG 4000, 200mM ammonium sulfate. Soaking: 30 mM isophorone, 16 hours, cryoprotected with 15% glycerol |
