5MYS

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK920684A at 1.59A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	121.549, 121.549, 33.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.948 - 1.587
R-factor	0.1746
Rwork	0.173
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.006
RMSD bond angle	0.772
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.549	121.549	1.670
High resolution limit [Å]	1.587	5.020	1.590
Rmerge		0.034	1.141
Rmeas	0.066	0.037	1.249
Rpim	0.019	0.011	0.374
Total number of observations	431353
Number of reflections	34673
<I/σ(I)>	22	15.3	0.7
Completeness [%]	99.2	99.8	96.5
Redundancy	12.4	10.7	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.7 to 2.1 ammonium sulfate 0.1M MES (pH 6 to 7) 5 to 15%(v/v) glycerol 7 to 12%(v/v) 1,4-dioxane