5C9X

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2,4-dichloro-5-fluorobenzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	120
Detector technology	CCD
Collection date	2012-06-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	79.359, 79.359, 225.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.140 - 2.100
R-factor	0.177
Rwork	0.173
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.110
Data reduction software	HKL-2000 (HKL-2000)
Data scaling software	SCALEPACK (HKL-2000)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.136	2.150
High resolution limit [Å]	2.101	2.100
Rmerge	0.120	0.597
Number of reflections	40993
<I/σ(I)>	25.1
Completeness [%]	100.0
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	PEG 3350, magnesium chloride, tris