6FKT

Crystal structure of a dye-decolorizing peroxidase R232A variant from Klebsiella pneumoniae (KpDyP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-17
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.996
Spacegroup name	P 65 2 2
Unit cell lengths	91.160, 91.160, 247.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.222 - 1.860
R-factor	0.169650100112
Rwork	0.168
R-free	0.20738
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fks
RMSD bond length	0.004
RMSD bond angle	0.731
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.230	1.927
High resolution limit [Å]	1.860	1.860
Rmerge	0.113	1.701
Rmeas	0.123	1.847
Rpim	0.048	0.709
Number of reflections	51833	4908
<I/σ(I)>	12.11	1.2
Completeness [%]	99.3	96.57
Redundancy	6.4	6.6
CC(1/2)	0.998	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298.15	29% w/v PEG 3350, 0.15 M MgCl2, 0.1 M Tris-HCl, pH 8.5