9RG5

Unspecific peroxygenase from Psathyrella aberdarensis, Grogu variant, in complex with veratryl alcohol

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	2023-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 65
Unit cell lengths	76.838, 76.838, 272.878
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.520 - 1.900
R-factor	0.17607
Rwork	0.174
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.391
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]	47.630	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.058	0.740
Rmeas	0.063	0.809
Rpim	0.025	0.318
Number of reflections	71678	4493
<I/σ(I)>	15.1	1.5
Completeness [%]	99.7	97.5
Redundancy	5.9	5.9
CC(1/2)	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	8% (v/v) PEG 8000, 100mM MES pH 6.5, 150mM Zn chloride Cocrystallization 45mM veratryl alcohol (incubation time: 45 minutes)