9RFZ

Unspecific peroxygenase from Psathyrella aberdarensis, Grogu variant, 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	2023-09-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 65
Unit cell lengths	76.753, 76.753, 266.286
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.040 - 2.120
R-factor	0.22027
Rwork	0.219
R-free	0.25339
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.454
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]	47.040	2.180
High resolution limit [Å]	2.120	2.120
Rmerge	0.198	0.704
Rmeas	0.218	0.773
Rpim	0.090	0.317
Number of reflections	49988	23890
<I/σ(I)>	6.3	1.6
Completeness [%]	99.8	100
Redundancy	5.7	5.8
CC(1/2)	0.986	0.692

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 48mM tetradecane (incubation time: 35 minutes)