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8RNM

Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with testosterone

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALBA BEAMLINE XALOC
Synchrotron siteALBA
BeamlineXALOC
Temperature [K]100
Detector technologyPIXEL
Collection date2021-04-22
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9792
Spacegroup nameP 43 21 2
Unit cell lengths75.999, 75.999, 185.826
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution40.620 - 1.950
R-factor0.19555
Rwork0.194
R-free0.22659
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle1.306
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0403)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.0102.000
High resolution limit [Å]1.9501.950
Rmerge0.0820.576
Rmeas0.0890.618
Rpim0.0330.221
Number of reflections405732816
<I/σ(I)>13.22.8
Completeness [%]99.7100
Redundancy7.17.6
CC(1/2)0.9960.084
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP29113% PEG 4000, 200mM ammonium sulfate. Soaking: 40 mM testosterone, 5 hours, cryoprotected with 15% glycerol

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