6C8P

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-F-phenyldiketoacid

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]	120
Detector technology	PIXEL
Collection date	2012-02-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	78.772, 78.772, 224.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.696 - 1.635
R-factor	0.1881
Rwork	0.186
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	0.856
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.340	1.635
High resolution limit [Å]	1.635	1.620
Rmerge	0.170	1.236
Number of reflections	88365
<I/σ(I)>	6.2
Completeness [%]	84.9
Redundancy	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	TRIS-HCl, MgCl2, PEG3350