8RE3

Crystal Structure determination of Dye-decolorizing Peroxidase (DyP) mutant M190G from Deinoccoccus radiodurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	82.090, 97.697, 116.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.740 - 1.510
R-factor	0.1682
Rwork	0.167
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.740	1.655
High resolution limit [Å]	1.510	1.511
Rmerge	0.071	0.849
Rmeas	0.078	0.946
Rpim	0.032	0.408
Number of reflections	188084	4914
<I/σ(I)>	11.3	1.7
Completeness [%]	93.4
Redundancy	5.7
CC(1/2)	0.997	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.06M Divalent (0.3M Magnesium Cloride hexahydrate, 0.3M Calcium Cloride dihydrate), 0.1M buffer (1M Tris pH8.5, BICINE), 50% v/v Precipitant (40% v/v PEG 500 MME, 20% w/v PEG 20000)