5OY1

Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with DMSO

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	2015-03-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	51.084, 58.074, 60.811
Unit cell angles	90.00, 109.94, 90.00

Refinement procedure

Resolution	48.020 - 1.430
R-factor	0.1531
Rwork	0.152
R-free	0.17013
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5oxu
RMSD bond length	0.006
RMSD bond angle	1.292
Data reduction software	XDS (0.72)
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP (11.5.02)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.020	1.450
High resolution limit [Å]	1.430	1.430
Rmerge	0.084	0.672
Rpim	0.035	0.279
Number of reflections	61836	3046
<I/σ(I)>	15.2	2.8
Completeness [%]	100.0	100
Redundancy	6.7	6.7
CC(1/2)	0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	1.8M sodium potassium phosphate pH 5.6, 3% MPD, 20% DMSO