5KQ3

Crystal structure of the D141A/Q233E 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	2015-10-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97944
Spacegroup name	P 21 21 21
Unit cell lengths	101.044, 114.028, 174.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.728 - 1.850
R-factor	0.1609
Rwork	0.159
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.023
RMSD bond angle	2.014
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.728	47.728	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.028	0.487
Rmeas	0.088
Rpim	0.042
Total number of observations	559139
Number of reflections	152779
<I/σ(I)>	9.8	21.4	1.6
Completeness [%]	89.3	80.2	93.5
Redundancy	3.7	3.9	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	MPD