6EKX

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

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	51.086, 57.799, 60.691
Unit cell angles	90.00, 109.89, 90.00

Refinement procedure

Resolution	48.040 - 1.130
R-factor	0.16642
Rwork	0.166
R-free	0.17536
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5oxu
RMSD bond length	0.006
RMSD bond angle	1.351
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	1.140
High resolution limit [Å]	1.130	1.130
Rmerge	0.066	0.605
Rpim	0.028	0.369
Number of reflections	124527	5458
<I/σ(I)>	13.1	2
Completeness [%]	99.0
Redundancy	5.9
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