5H8M

Crystal structure of Mycobacterium tuberculosis malate synthase C619A, G459A mutant in complex with product malate

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]	100
Detector technology	CCD
Collection date	2013-10-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	80.263, 80.263, 226.438
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.362 - 2.700
R-factor	0.2309
Rwork	0.226
R-free	0.32240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.090
Data reduction software	DENZO (HKL3000)
Data scaling software	SCALEPACK (HKL3000)
Phasing software	REFMAC (CCP4)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.362	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.407	0.890
Number of reflections	21051
<I/σ(I)>	16.75	0.84
Completeness [%]	99.7	100
Redundancy	19.4	17.9

Crystallization Conditions

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