5ECV

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(4-methyl-1H-indol-5-yl)-4-oxobut-2-enoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	77.785, 77.785, 222.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.213 - 2.085
R-factor	0.1812
Rwork	0.178
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.213	2.120
High resolution limit [Å]	2.080	2.080
Rmerge		0.681
Number of reflections	41059
<I/σ(I)>	11.6	2.17
Completeness [%]	97.7	97.8
Redundancy	6.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	PEG 3350, magnesium chloride, tris-HCl