5OXU

Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita

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	2015-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	51.072, 57.939, 61.099
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	48.190 - 1.470
R-factor	0.16446
Rwork	0.164
R-free	0.17836
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oxt
RMSD bond length	0.006
RMSD bond angle	1.298
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]	48.190	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.096	0.650
Rpim	0.070	0.520
Number of reflections	53236	2625
<I/σ(I)>	7.7	2.5
Completeness [%]	92.9	93.4
Redundancy	2.4	2.2
CC(1/2)	0.992	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	1.6M sodium potassium phosphate pH 5.6, 3% MPD