5KT8

Crystal structure of the W139F variant of the catalase-peroxidase from B. pseudomallei treated with isoniazid

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	100.651, 112.782, 174.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.356 - 2.000
R-factor	0.152
Rwork	0.150
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.024
RMSD bond angle	2.041
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	REFMAC (5.8.0151)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	174.539	48.356	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.020	0.546
Rmeas	0.090	0.023	0.627
Rpim	0.042	0.011	0.300
Total number of observations	505864	16153	73044
Number of reflections	126470
<I/σ(I)>	14.6	54.9	2.4
Completeness [%]	94.5	88.8	96.5
Redundancy	4	4	3.9

Crystallization Conditions

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