7O1Z

Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with S-1,2-propanediol

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	2020-05-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	71.468, 71.468, 152.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.020 - 1.800
R-factor	0.124
Rwork	0.123
R-free	0.16780
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	2.011
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]	48.020	47.980	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.061	0.043	0.416
Rmeas	0.063	0.045	0.434
Rpim	0.018	0.013	0.120
Total number of observations		4095	28188
Number of reflections	37610	384	2196
<I/σ(I)>	25.7	56.8	5.8
Completeness [%]	100.0	99.5	100
Redundancy	12.7	10.7	12.8
CC(1/2)	0.999	0.997	0.961

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