6EL4

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

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	2014-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	51.074, 57.982, 60.923
Unit cell angles	90.00, 109.85, 90.00

Refinement procedure

Resolution	48.040 - 1.530
R-factor	0.15435
Rwork	0.154
R-free	0.16745
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5oxu
RMSD bond length	0.006
RMSD bond angle	1.288
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]	48.040	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.091	0.608
Rpim	0.042	0.277
Number of reflections	50107	2432
<I/σ(I)>	11.7	3.1
Completeness [%]	99.2	97.7
Redundancy	5.4	5.5
CC(1/2)	0.997	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	1.6 M sodium potassium phosphate pH 5.6, soaking 50mM veratryl alcohol