5C7V

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 1H-pyrrole-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	120
Detector technology	CCD
Collection date	2010-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.981
Spacegroup name	P 43 21 2
Unit cell lengths	78.880, 78.880, 224.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.957 - 2.504
R-factor	0.1613
Rwork	0.157
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	1.165
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]	49.957	2.550
High resolution limit [Å]	2.500	2.500
Rmerge		0.738
Number of reflections	25212
<I/σ(I)>	18.15	5.39
Completeness [%]	99.7	96.4
Redundancy	13.5	13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	310	PEG3350, magnesium chloride, tris