4M3E

Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	122.058, 122.058, 33.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.598 - 2.109
R-factor	0.2548
Rwork	0.252
R-free	0.30770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.765
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.598	38.598	2.220
High resolution limit [Å]	2.109	6.670	2.109
Rmerge		0.014	0.014
Total number of observations		3746	6247
Number of reflections	14939
<I/σ(I)>	7.7	16.2	0.6
Completeness [%]	97.6	99.6	89.1
Redundancy	5.9	6.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	1.4-1.65 M ammonium sulfate, 15% glycerol, 0.1 M MES, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K