5KQ2

Crystal structure of the A357D 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	100.827, 114.130, 174.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.776 - 1.900
R-factor	0.1577
Rwork	0.156
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.023
RMSD bond angle	2.031
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]	47.776	47.776	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.023	0.474
Rmeas	0.085
Rpim	0.047
Total number of observations	453719
Number of reflections	154155
<I/σ(I)>	10.6	25.4	1.6
Completeness [%]	97.3	92.4	99.3
Redundancy	2.9	3	2.9

Crystallization Conditions

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