6C6O

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-4-OH-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	79.562, 79.562, 227.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.176 - 2.300
R-factor	0.2715
Rwork	0.268
R-free	0.34910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	1.005
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]	99.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.212	1.794
Number of reflections	36374
<I/σ(I)>	6.8
Completeness [%]	93.3	83.1
Redundancy	4.4

Crystallization Conditions

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