5KSN

Crystal structure of the S324G variant of catalase-peroxidase from B. pseudomallei with INH bound

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	100.434, 115.277, 174.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 1.870
R-factor	0.143
Rwork	0.141
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.027
RMSD bond angle	2.166
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0151)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.120	48.050	1.970
High resolution limit [Å]	1.870	5.910	1.870
Rmerge		0.023	0.499
Number of reflections	164600
<I/σ(I)>	13.5	27.9	1.5
Completeness [%]	98.9	93.3	100
Redundancy	3.6	3.6	3.6

Crystallization Conditions

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