5CBB

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylate

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]	100
Detector technology	CCD
Collection date	2011-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	80.821, 80.821, 225.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.529 - 2.012
R-factor	0.217
Rwork	0.214
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	HKL-2000 (HKL-2000)
Data scaling software	SCALEPACK (HKL-2000)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.530	2.150
High resolution limit [Å]	2.010	2.010
Number of reflections	50662
<I/σ(I)>	23.45
Completeness [%]	99.7	99.7
Redundancy	13.1	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	PEG 3350, magnesium chloride, tris