6ASU

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-methyl-phenyldiketoacid

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	PIXEL
Collection date	2011-07-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	80.303, 80.303, 224.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.812 - 2.316
R-factor	0.2175
Rwork	0.214
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	0.954
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall
Low resolution limit [Å]	99.000
High resolution limit [Å]	2.316
Rmerge	0.179
Number of reflections	32534
<I/σ(I)>	5.4
Completeness [%]	99.7
Redundancy	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG 3350, MgCl2, TRIS-HCl