5CJN

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)acrylate

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	2011-06-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	78.807, 78.807, 223.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.650 - 2.190
R-factor	0.173
Rwork	0.171
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.069
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP (CCP4)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.650	2.300
High resolution limit [Å]	2.186	2.190
Number of reflections	36759
<I/σ(I)>	26.24	9.76
Completeness [%]	97.7	96.8
Redundancy	7	8.3

Crystallization Conditions

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