5CC3

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 6-bromo-1H-indole-2-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	2013-06-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	78.236, 78.236, 224.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 2.204
R-factor	0.1809
Rwork	0.177
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	1.136
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP (CCP4 6.5)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.460	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	31603
<I/σ(I)>	20.28
Completeness [%]	87.1	72.5
Redundancy	6.3	2.7

Crystallization Conditions

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