2WHI

Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-01
Detector	ADSC CCD
Spacegroup name	C 2 2 21
Unit cell lengths	133.210, 228.760, 202.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.810 - 2.200
R-factor	0.21186
Rwork	0.211
R-free	0.23116
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvc
RMSD bond length	0.009
RMSD bond angle	1.119
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.800	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.110	0.340
Number of reflections	151747
<I/σ(I)>	13.4	3.4
Completeness [%]	97.2	86.5
Redundancy	4	2.8

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, 40% (V/V) PEG400) AND PROTEIN SOLUTION (30 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.