5ICJ

Crystal structure of the Mycobacterium tuberculosis transcriptional repressor EthR2 in complex with BDM41420

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	PIXEL
Collection date	2013-12-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979338
Spacegroup name	P 21 21 21
Unit cell lengths	59.800, 74.210, 88.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.890 - 2.400
R-factor	0.21422
Rwork	0.212
R-free	0.26015
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ICI
RMSD bond length	0.013
RMSD bond angle	1.578
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP (11.2.05)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.540
High resolution limit [Å]	2.400	2.400
Rmerge	0.121	1.117
Number of reflections	15854
<I/σ(I)>	19.21	2.81
Completeness [%]	99.8	98.8
Redundancy	12.83	13.1
CC(1/2)	0.999	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	200 mM NaCl, 200 mM Na citrate pH 4.2 and 15% polyethylene glycol monomethylether 5000