8RNR

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

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	2021-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	76.122, 76.122, 186.552
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.660 - 1.720
R-factor	0.18099
Rwork	0.180
R-free	0.20136
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.341
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]	48.160	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.042	0.518
Rmeas	0.046	0.564
Rpim	0.019	0.221
Number of reflections	57947	2997
<I/σ(I)>	21	3.2
Completeness [%]	98.4
Redundancy	6
CC(1/2)	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	12% PEG 4000, 200mM ammonium sulfate. Soaking: 25mM tetradecane, 16 hours, cryoprotected with 15% glycerol