5MYN

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK445886A at 1.56A 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	121.813, 121.813, 33.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.067 - 1.564
R-factor	0.171
Rwork	0.170
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.006
RMSD bond angle	0.713
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.067	43.067	1.650
High resolution limit [Å]	1.564	4.950	1.564
Rmerge		0.031	0.767
Rmeas	0.059	0.034	0.935
Rpim	0.017	0.010	0.387
Total number of observations	396526
Number of reflections	36051
<I/σ(I)>	26	17.2	1
Completeness [%]	98.8	99.9	92.4
Redundancy	11	10.8	5.5

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