5MYT

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK921295A at 1.61A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	121.167, 121.167, 33.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.316 - 1.610
R-factor	0.1688
Rwork	0.168
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.005
RMSD bond angle	0.752
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]	38.316	38.316	1.700
High resolution limit [Å]	1.610	5.090	1.610
Rmerge		0.041	1.494
Rmeas	0.096	0.044	1.691
Rpim	0.028	0.013	0.577
Total number of observations	375730
Number of reflections	32287
<I/σ(I)>	20.3	12	0.5
Completeness [%]	97.5	99.6	84.1
Redundancy	11.6	10.8	7.7

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