6MQ1

B. pseudomallei KatG crystalized in the presence of ABTS

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	2009-07-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.060, 113.710, 173.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.560 - 2.500
R-factor	0.2128
Rwork	0.209
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 1MWV
RMSD bond length	0.005
RMSD bond angle	1.289
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	173.540	28.544	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.333	0.842
Rmeas	0.445	0.352	0.895
Rpim	0.141	0.114	0.297
Total number of observations	613255
Number of reflections	69168	2339	9986
<I/σ(I)>	3.4	1.5	0.8
Completeness [%]	99.9	97.9	100
Redundancy	8.9	8.7	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	MPD, 0.1 M sodium citrate, 10 mM ABTS