5MYR

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK735816A at 1.83A 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	121.363, 121.363, 33.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.817 - 1.828
R-factor	0.1768
Rwork	0.175
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.007
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.363	121.363	1.930
High resolution limit [Å]	1.828	5.780	1.830
Rmerge		0.036	1.439
Rmeas	0.116	0.039	1.548
Rpim	0.033	0.012	0.427
Total number of observations	290306
Number of reflections	22975
<I/σ(I)>	17.4	14.6	0.5
Completeness [%]	100.0	99.9	99.8
Redundancy	12.6	10.7	13

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