5KQI

Crystal structure of the L326D 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	100.793, 115.227, 174.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.419 - 1.870
R-factor	0.1654
Rwork	0.164
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.028
RMSD bond angle	2.319
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.162	48.419	1.970
High resolution limit [Å]	1.870	5.910	1.870
Rmerge		0.039	0.478
Rmeas	0.105
Rpim	0.050
Total number of observations	673469
Number of reflections	165881
<I/σ(I)>	9.3	13.6	1.6
Completeness [%]	98.9	98.2	99.8
Redundancy	4.1	4	4.2

Crystallization Conditions

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