5V53

Crystal structure of the D141A/Q233E/N240D variant of catalase-peroxidase from B. pseudomallei with acetate bound

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)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.842, 115.825, 174.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.230 - 1.700
R-factor	0.1434
Rwork	0.142
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.031
RMSD bond angle	2.454
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.230	46.230	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.032	0.538
Rmeas	0.070	0.036	0.624
Rpim	0.034	0.018	0.310
Total number of observations	827169
Number of reflections	214623
<I/σ(I)>	11.7	19.8	1.4
Completeness [%]	96.1	87.9	98.7
Redundancy	3.9	3.9	3.8

Crystallization Conditions

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