5TXQ

Crystal structure of the A143D variant of catalase-peroxidase from B. pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	100.670, 115.117, 174.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.130 - 1.900
R-factor	0.1584
Rwork	0.157
R-free	0.19070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 1MWV
RMSD bond length	0.027
RMSD bond angle	2.221
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.131	48.042	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.022	0.563
Rmeas	0.086
Rpim	0.038
Total number of observations	791484
Number of reflections	159525
<I/σ(I)>	17.5	27.7	1.4
Completeness [%]	99.8	99.6	99.6
Redundancy	5	4.7	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	20% MPD, 0.1 M sodium citrate, 17% PEG 4000