5C9U

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-(2-(2,4-dichlorophenyl)hydrazinyl)-2-oxoacetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	120
Detector technology	CCD
Collection date	2012-02-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	78.740, 78.740, 224.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.680 - 1.950
R-factor	0.185
Rwork	0.182
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.009
RMSD bond angle	1.151
Data reduction software	HKL-2000 (HKL-2000)
Data scaling software	SCALEPACK (HKL-2000)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.681
High resolution limit [Å]	1.949
Rmerge	0.114
Number of reflections	49254
<I/σ(I)>	18.3
Completeness [%]	93.5
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	310	PEG 3350, magnesium chloride, tris