3Q0U

EthR from Mycobacterium tuberculosis in complex with compound BDM31379

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Wavelength(s)	0.933
Spacegroup name	P 41 21 2
Unit cell lengths	122.170, 122.170, 33.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.780 - 1.700
R-factor	0.20184
Rwork	0.200
R-free	0.23352
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.700
Number of reflections	28678

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