5OXT

DIRECT-EVOLUTIONED UNSPECIFIC PEROXYGENASE FROM AGROCYBE AEGERITA, IN COMPLEX WITH ACETATE

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	2014-10-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	64.999, 99.151, 83.890
Unit cell angles	90.00, 103.27, 90.00

Refinement procedure

Resolution	45.230 - 1.420
R-factor	0.15101
Rwork	0.150
R-free	0.16423
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yor
RMSD bond length	0.007
RMSD bond angle	1.331
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]	45.230	1.440
High resolution limit [Å]	1.420	1.420
Number of reflections	190184	8694
<I/σ(I)>	19.2	6.8
Completeness [%]	97.9	90.4
Redundancy	6.8	5.5
CC(1/2)	0.998	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	291	20% PEG 3350, 0.2 M ammonium nitrate, 0.1 M Sodium acetate pH 4.0