7O2D

Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with 2-(N-morpholino) ethanesulfonic acid (MES)

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	2020-07-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	73.111, 73.111, 154.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.810 - 2.680
R-factor	0.2022
Rwork	0.200
R-free	0.25590
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.775
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]	29.810	29.790	2.810
High resolution limit [Å]	2.680	8.890	2.680
Rmerge	0.136	0.028	0.928
Rmeas	0.139	0.029	0.946
Rpim	0.027	0.006	0.179
Total number of observations		8794	42673
Number of reflections	12383	405	1603
<I/σ(I)>	22.5	87.2	4.7
Completeness [%]	99.8	97.3	99.3
Redundancy	26.3	21.7	26.6
CC(1/2)	0.999	1.000	0.991

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