5MYW

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound SB-435634 at 1.77A 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	121.528, 121.528, 33.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.706 - 1.770
R-factor	0.1773
Rwork	0.176
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.006
RMSD bond angle	0.761
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]	60.764	60.764	1.860
High resolution limit [Å]	1.770	5.590	1.770
Rmerge		0.039	1.340
Rmeas	0.083	0.042	1.437
Rpim	0.024	0.013	0.394
Total number of observations	316819
Number of reflections	25356
<I/σ(I)>	19.1	13.6	0.6
Completeness [%]	99.7	99.8	99.5
Redundancy	12.5	10.4	12.9

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