5DRC

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic 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]	100
Detector technology	CCD
Collection date	2013-06-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	78.957, 78.957, 224.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.780 - 2.180
R-factor	0.176
Rwork	0.172
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.120
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.783	2.220
High resolution limit [Å]	2.180	2.180
Rmerge		0.800
Number of reflections	33410
<I/σ(I)>	21.43	7.04
Completeness [%]	87.8	93.3
Redundancy	6.6	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	PEG 3350, Tris-HCl, MgCl2