5CCZ

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine

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	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97944
Spacegroup name	P 43 21 2
Unit cell lengths	81.511, 81.511, 227.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.883 - 2.136
R-factor	0.1959
Rwork	0.193
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	1.121
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP (CCP4 6.5)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.880	2.250
High resolution limit [Å]	2.140	2.140
Number of reflections	42598
<I/σ(I)>	30.62
Completeness [%]	97.7	96.4
Redundancy	15.9	11.6

Crystallization Conditions

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