5KQK

Crystal structure of the Q233E/N240D variant of the 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)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	100.723, 115.053, 174.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.060 - 1.750
R-factor	0.1537
Rwork	0.152
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.028
RMSD bond angle	2.226
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]	96.060	48.025	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.033	0.413
Number of reflections	199866
<I/σ(I)>	12.8	14.7	1.7
Completeness [%]	98.4	92.4	99.2
Redundancy	2.7	2.9	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	MPD, 0.1 M sodium citrate