8AV5

Glycosylated PaDa-I mutant of Unspecific Peroxygenase from Agrocybe aegerita

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2017-02-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 31 2 1
Unit cell lengths	77.660, 77.660, 123.883
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.180 - 1.620
R-factor	0.1837
Rwork	0.182
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yor
RMSD bond length	0.012
RMSD bond angle	1.843
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.660	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.080	1.360
Rpim	0.040	0.610
Number of reflections	55636	2710
<I/σ(I)>	13.3	1.7
Completeness [%]	100.0
Redundancy	9.5
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M bis-Tris buffer pH 6.5; 26% (w/v) PEG 3350; 0.2M sodium acetate