4M3B

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	2010-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	121.737, 121.737, 33.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.868 - 2.001
R-factor	0.2034
Rwork	0.202
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	1.874
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]	60.868	60.868	2.110
High resolution limit [Å]	2.001	6.330	2.001
Rmerge		0.026	0.430
Total number of observations		6070	27520
Number of reflections	17731
<I/σ(I)>	23.5	19	1.8
Completeness [%]	99.8	99.6	98.9
Redundancy	10.7	9.2	11

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