7O1X

Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with 1-phenylimidazole

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	2020-02-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	71.535, 71.535, 153.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.080 - 1.600
R-factor	0.1344
Rwork	0.134
R-free	0.15940
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	2.109
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]	48.080	48.030	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.159	0.088	1.746
Rmeas	0.166	0.092	1.813
Rpim	0.046	0.027	0.487
Total number of observations		4399	35537
Number of reflections	53428	415	2629
<I/σ(I)>	11.5	30.1	2.1
Completeness [%]	100.0	99.5	100
Redundancy	12.9	10.6	13.5
CC(1/2)	0.998	0.998	0.782

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