7ANV

Mutational and structural analysis of an ancestral D-type dye decolorizing peroxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	59.085, 69.107, 114.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.150 - 1.650
R-factor	0.1625
Rwork	0.161
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fsk
RMSD bond length	0.011
RMSD bond angle	1.686
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.150	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.065	0.759
Rmeas	0.068	0.874
Rpim	0.020	0.422
Total number of observations	570286
Number of reflections	55396	2057
<I/σ(I)>	18.2
Completeness [%]	97.0	75.2
Redundancy	10.3	3.9
CC(1/2)	0.999	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	2 M Ammonium sulfate, 0.1 M MES