9RG0

Unspecific peroxygenase from Psathyrella aberdarensis, Grogu variant, in complex with lauric acid

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	2023-09-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 65
Unit cell lengths	76.768, 76.768, 271.493
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.540 - 1.880
R-factor	0.18516
Rwork	0.183
R-free	0.21903
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.430
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.540	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.055	0.692
Rmeas	0.060	0.754
Rpim	0.023	0.289
Number of reflections	72294	4475
<I/σ(I)>	17.4	1.9
Completeness [%]	98.8	98.7
Redundancy	5.8	5.9
CC(1/2)	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	6% (v/v) PEG 8000, 100mM MES pH 6.5, 150mM Zn chloride Cocrystallization 40mM lauric acid (incubation time: 35 minutes)