5SX3

Crystal structure of the catalase-peroxidase KatG of B. pseudomaallei at pH 4.5

Replaces:  2FXG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-07-03
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 21
Unit cell lengths	101.049, 114.847, 174.704
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.1632
Rwork	0.162
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.023
RMSD bond angle	2.003
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.970	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.075	0.545
Number of reflections	128889
<I/σ(I)>	10.8	1.91
Completeness [%]	98.8	89.4
Redundancy	3.6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16-20% PEG, 20% MPD, pH 5.6 0.1 M sodium citrate