3Q0W

ETHR From mycobacterium tuberculosis in complex with compound BDM33066

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
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	119.820, 119.820, 33.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.510 - 1.600
R-factor	0.19444
Rwork	0.192
R-free	0.23378
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.028
RMSD bond angle	2.505
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.600
Number of reflections	32879
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	Crystals were obtained by the vapor diffusion method, using 0.17M ammonium sulfate, 0.085M sodium cacodylate (pH 6.5), 15% glycerol and 25 35% polyethylene glycol 8,000 as the crystallization solution. The ligands were dissolved in 100% DMSO., VAPOR DIFFUSION, HANGING DROP, temperature 298K