5F08

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A 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	120.680, 120.680, 33.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.160 - 1.920
R-factor	0.1993
Rwork	0.198
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.022
RMSD bond angle	2.006
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]	53.970	53.970	1.970
High resolution limit [Å]	1.920	8.590	1.920
Rmerge	0.069	0.027	0.785
Rpim	0.020	0.009	0.224
Total number of observations	247645	2593	18789
Number of reflections	19677
<I/σ(I)>	23.2	55.5	3.9
Completeness [%]	99.8	98.8	99.8
Redundancy	12.6	9.4	13.2
CC(1/2)	0.999	0.999	0.921

Crystallization Conditions

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