5CJM

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4H-thieno[3,2-b]pyrrole-5-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	2010-10-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	80.775, 80.775, 226.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.221 - 2.130
R-factor	0.2233
Rwork	0.219
R-free	0.30120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	1.080
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]	40.221	2.170
High resolution limit [Å]	2.130	2.130
Rmerge		0.440
Number of reflections	42787
<I/σ(I)>	13.38	0.6
Completeness [%]	99.3	87.4
Redundancy	14	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	PEG3350, magnesium chloride, tris