6FL2

Crystal structure of a dye-decolorizing peroxidase D143A 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)	0.966
Spacegroup name	P 1 21 1
Unit cell lengths	50.760, 76.690, 76.140
Unit cell angles	90.00, 107.79, 90.00

Refinement procedure

Resolution	52.684 - 1.270
R-factor	0.115502274903
Rwork	0.114
R-free	0.14085
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fks
RMSD bond length	0.010
RMSD bond angle	1.075
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]	52.690	1.315
High resolution limit [Å]	1.270	1.270
Rmerge	0.030	0.424
Rmeas	0.038	0.532
Rpim	0.023	0.318
Number of reflections	142004	14135
<I/σ(I)>	16.61	2.63
Completeness [%]	97.2	96.98
Redundancy	1.4	2.5
CC(1/2)	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	23% w/v PEG 3350, 0.1 M MgCl2, 0.1 M Tris-HCl, pH 8.5