5F0H

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 28 at 1.99A 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	2013-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97943
Spacegroup name	P 41 21 2
Unit cell lengths	120.350, 120.350, 33.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.820 - 1.990
R-factor	0.1991
Rwork	0.198
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.022
RMSD bond angle	2.080
Data reduction software	xia2
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.820	53.820	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.065	0.023	0.707
Rpim	0.019	0.008	0.206
Total number of observations	223127	2382	15859
Number of reflections	17617
<I/σ(I)>	25.7	65.1	4.3
Completeness [%]	99.9	98.8	99.6
Redundancy	12.7	9.3	12.7
CC(1/2)	1.000	0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Ammonium sulphate, Glycerol, MES