6AU9

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	120
Detector technology	PIXEL
Collection date	2010-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	78.071, 78.071, 223.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.493 - 2.100
R-factor	0.1648
Rwork	0.163
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	0.836
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]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.218	1.439
Number of reflections	41626	2053
<I/σ(I)>	7.3
Completeness [%]	99.9	99.8
Redundancy	14	14.4

Crystallization Conditions

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