6CEK

Crystal structure of the D141N 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	2016-07-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.896, 113.257, 174.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.017 - 1.800
R-factor	0.148
Rwork	0.147
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 1MWV
RMSD bond length	0.015
RMSD bond angle	1.388
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]	95.017	47.518	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.024	0.574
Rmeas	0.082	0.027	0.641
Rpim	0.036	0.012	0.279
Total number of observations	919829
Number of reflections	184791	6223	26730
<I/σ(I)>	15.2	26.1	1.4
Completeness [%]	99.9	99.6	100
Redundancy	5	4.7	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	20% MPD, 0.1 M sodium citrate, 17% PEG 4000