6CC6

Crystal structure of the W202F variant of catalase-peroxidase from B. pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.467, 115.659, 174.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.390 - 1.800
R-factor	0.1513
Rwork	0.150
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.018
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.392	48.196	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.024	0.559
Rmeas	0.076	0.027	0.627
Rpim	0.034	0.012	0.276
Total number of observations	928829
Number of reflections	185728	6108	27149
<I/σ(I)>	15.8	23.3	1.4
Completeness [%]	99.0	97.7	99.9
Redundancy	5	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