3ZXR

Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (3-(2-tert-butyl- 5-(pyridin-4-yl)-1H-imidazol-4-yl)quinoline) and L-methionine-S- sulfoximine phosphate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-12
Detector	ADSC CCD
Spacegroup name	C 2 2 21
Unit cell lengths	133.260, 227.470, 200.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.150
R-factor	0.22584
Rwork	0.225
R-free	0.24493
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvc
RMSD bond length	0.011
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.950	2.250
High resolution limit [Å]	2.150	2.150
Rmerge	0.090	0.330
Number of reflections	149481
<I/σ(I)>	12.4	4.8
Completeness [%]	90.9	93.5
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	294	EQUAL VOLUMES OF MOTHER LIQUOR (0.1 M MES, PH 6.8, 0.2 M MAGNESIUM CHLORIDE, 35% (V/V) PEG400) AND PROTEIN SOLUTION (13 G/L IN 0.1 M TRIS-HCL, PH 7.5, 0.125 M SODIUM CHLORIDE, 0.004 M MAGNESIUM CHLORIDE, 4%(V/V) DMSO, 0.001 M INHIBITOR, 0.004 M MSOP), HANGING-DROP, VAPOR DIFFUSION, TEMPERATURE 294K.