4M3G

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	2011-10-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	121.850, 121.850, 34.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.530 - 2.300
R-factor	0.2022
Rwork	0.200
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.811
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.617	40.617	2.320
High resolution limit [Å]	2.202	6.960	2.202
Rmerge		0.018	0.932
Total number of observations		3317	14470
Number of reflections	13616
<I/σ(I)>	14.1	35.4	0.8
Completeness [%]	99.7	99.6	98.1
Redundancy	7.7	6.5	7.6

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