6EKY

Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with 1-naphthol (II)

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	2015-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	51.180, 57.969, 60.975
Unit cell angles	90.00, 110.13, 90.00

Refinement procedure

Resolution	48.060 - 1.230
R-factor	0.16055
Rwork	0.160
R-free	0.16944
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5oxu
RMSD bond length	0.007
RMSD bond angle	1.359
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]	48.060	1.250
High resolution limit [Å]	1.230	1.230
Rmerge	0.062
Rpim	0.027
Number of reflections	96881
<I/σ(I)>	13.6
Completeness [%]	99.7
Redundancy	6
CC(1/2)	0.999

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, soaking 100mM 1-Naphthol, 20% methanol