4M3D

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	120.482, 120.482, 33.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.597 - 1.900
R-factor	0.1754
Rwork	0.173
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.786
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]	42.597	42.597	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.020	0.804
Total number of observations		5074	22786
Number of reflections	20174
<I/σ(I)>	18	33.9	1
Completeness [%]	99.5	99.3	98
Redundancy	7.9	6.8	8

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