5DX7

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 5-(5-chlorothiophen-2-yl)isoxazole-3-carboxylic acid

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	2012-06-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	78.951, 78.951, 225.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.940 - 2.100
R-factor	0.188
Rwork	0.184
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	1.111
Data reduction software	HKL-2000 (HKL-2000)
Data scaling software	SCALEPACK (HKL - 2000)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.940	2.200
High resolution limit [Å]	2.100	2.100
Rmerge		0.242
Number of reflections	38784
<I/σ(I)>	19.64	4.37
Completeness [%]	90.6	96.7
Redundancy	8.4	8.5

Crystallization Conditions

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