8RNM
Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with testosterone
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 | 75.999, 75.999, 185.826 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.620 - 1.950 |
| R-factor | 0.19555 |
| Rwork | 0.194 |
| R-free | 0.22659 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.306 |
| 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] | 48.010 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.082 | 0.576 |
| Rmeas | 0.089 | 0.618 |
| Rpim | 0.033 | 0.221 |
| Number of reflections | 40573 | 2816 |
| <I/σ(I)> | 13.2 | 2.8 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 7.1 | 7.6 |
| CC(1/2) | 0.996 | 0.084 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 13% PEG 4000, 200mM ammonium sulfate. Soaking: 40 mM testosterone, 5 hours, cryoprotected with 15% glycerol |
