5KT9

Crystal structure of the catalase-peroxidase from B. pseudomallei treated with hydrogen peroxide and carbon monoxide

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)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	100.854, 113.790, 174.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.880
R-factor	0.1786
Rwork	0.177
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.028
RMSD bond angle	2.241
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0151)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.854	47.672	1.980
High resolution limit [Å]	1.880	5.950	1.880
Rmerge		0.023	0.570
Rmeas	0.102
Rpim	0.046
Total number of observations	719794
Number of reflections	162264
<I/σ(I)>	10.7	23.6	1.3
Completeness [%]	99.5	97	99.7
Redundancy	4.4	4.5	4.6

Crystallization Conditions

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