5CBI

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 5-chloro-2-hydroxybenzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97924
Spacegroup name	P 43 21 2
Unit cell lengths	79.801, 79.801, 225.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.096 - 1.988
R-factor	0.1952
Rwork	0.193
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.098
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.090	2.100
High resolution limit [Å]	1.988	1.988
Number of reflections	50244
<I/σ(I)>	18.66
Completeness [%]	98.4	92
Redundancy	8.7	4.7

Crystallization Conditions

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