3ZXV

Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (4-(2-tert-butyl- 4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl)pyridin-2-amine) and L- methionine-S-sulfoximine phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-07
Detector	ADSC CCD
Spacegroup name	C 2 2 21
Unit cell lengths	132.590, 227.150, 201.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 2.260
R-factor	0.19584
Rwork	0.195
R-free	0.21055
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvc
RMSD bond length	0.011
RMSD bond angle	1.264
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]	30.000	2.360
High resolution limit [Å]	2.260	2.260
Rmerge	0.090	0.700
Number of reflections	140955
<I/σ(I)>	16.2	2.29
Completeness [%]	99.5	99
Redundancy	3.9	3.4

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, 45% (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.