5DRI

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2010-12-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5
Spacegroup name	P 43 21 2
Unit cell lengths	79.296, 79.296, 224.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.907 - 2.800
R-factor	0.1776
Rwork	0.171
R-free	0.29560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.011
RMSD bond angle	1.078
Data scaling software	SCALEPACK (HKL-2000)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.910	2.850
High resolution limit [Å]	2.800	2.800
Rmerge		0.248
Number of reflections	17325
<I/σ(I)>	20.02	4.58
Completeness [%]	93.5	99.1
Redundancy	12.9	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	PEG 3350, magnesium chloride, tris