8RNJ

Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1)

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	2021-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	73.574, 73.574, 186.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.560 - 1.600
R-factor	0.16887
Rwork	0.167
R-free	0.19771
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.457
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]	47.560	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.055	0.691
Rmeas	0.059	0.748
Rpim	0.022	0.280
Number of reflections	67994	3379
<I/σ(I)>	16.5	2.8
Completeness [%]	99.7	98.2
Redundancy	7.3	7
CC(1/2)	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	25% PEG 400, 100 mM sodium acetate pH 4.6, 100 mM magnesium chloride.