5CEW

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-(pyridin-4-yl)thiazolidine-4-carboxylic 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	2012-02-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	78.379, 78.379, 225.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.590 - 2.030
R-factor	0.209
Rwork	0.205
R-free	0.29200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	1.118
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC (ccp4 6.5)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.590	2.150
High resolution limit [Å]	2.030	2.030
Rmerge	0.210
Number of reflections	46051
<I/σ(I)>	14.14	6.07
Completeness [%]	88.4	99
Redundancy	4.8	5.7

Crystallization Conditions

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