3SAD

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(2-mehtylphenyl)-2,4-dioxobutanoic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	120
Detector technology	CCD
Collection date	2008-02-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97935
Spacegroup name	P 43 21 2
Unit cell lengths	77.737, 77.737, 221.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.125 - 1.820
R-factor	0.1729
Rwork	0.170
R-free	0.21960
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.013
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.130	1.680
High resolution limit [Å]	1.620	1.620
Number of reflections	87314
<I/σ(I)>	6.4
Completeness [%]	100.0	25.3
Redundancy	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	290	20% PEG 3350, 0.1 M magnesium chloride, 0.1 M TRIS-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K