5KSF

Crystal structure of the D141A variant of the catalase-peroxidase from B. pseudomallei treated with acetate

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	100.692, 115.474, 174.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.375 - 1.750
R-factor	0.1492
Rwork	0.148
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.031
RMSD bond angle	2.438
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	REFMAC (5.8.0151)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.313	48.375	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.041	0.481
Rmeas	0.069
Rpim	0.030
Total number of observations	1002935
Number of reflections	203501
<I/σ(I)>	14.7	11.7	1.6
Completeness [%]	99.6	97.4	99.9
Redundancy	4.9	4.9	5

Crystallization Conditions

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