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 |