6C2X

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-6-Me-phenyldiketoacid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2011-10-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	79.171, 79.171, 225.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.760 - 2.600
R-factor	0.206
Rwork	0.202
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.012
RMSD bond angle	0.973
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	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.173	1.374
Number of reflections	22589	146
<I/σ(I)>	5.8	2
Completeness [%]	87.1
Redundancy	15.6

Crystallization Conditions

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