7O2G

Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with styrene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9772
Spacegroup name	P 41 21 2
Unit cell lengths	71.900, 71.900, 154.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.190 - 2.100
R-factor	0.203
Rwork	0.202
R-free	0.22260
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.717
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	154.550	154.550	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.221	0.040	5.707
Rmeas	0.230	0.043	5.931
Rpim	0.064	0.014	1.606
Total number of observations	302461	3917	26523
Number of reflections	23855	409	1968
<I/σ(I)>	8	36.4	0.5
Completeness [%]	97.1	100	99.8
Redundancy	12.7	9.6	13.5
CC(1/2)	0.998	0.999	0.379

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG500 MME, 10% PEG20000, 0.1 M MES monohydrate pH 6.5