5KQH

Crystal structure of the V293D 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	100.787, 113.434, 174.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.561 - 1.820
R-factor	0.1559
Rwork	0.154
R-free	0.18390
Starting model (for MR)	1MWV
RMSD bond length	0.027
RMSD bond angle	2.264
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]	47.561	47.561	1.920
High resolution limit [Å]	1.820	5.760	1.820
Rmerge		0.019	0.475
Rmeas	0.081
Rpim	0.038
Total number of observations	765833
Number of reflections	178897
<I/σ(I)>	14.2	34.1	1.6
Completeness [%]	99.9	98.7	100
Redundancy	4.3	4.2	4.4

Crystallization Conditions

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