5F04

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 3 at 1.84A 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	121.790, 121.790, 33.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.466 - 1.840
R-factor	0.1932
Rwork	0.192
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.007
RMSD bond angle	0.884
Data reduction software	xia2
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.120	86.120	1.890
High resolution limit [Å]	1.840	8.230	1.840
Rmerge	0.055	0.023	0.908
Rpim	0.016	0.008	0.254
Total number of observations	286725	2937	22201
Number of reflections	22766
<I/σ(I)>	27.9	66.3	4.1
Completeness [%]	99.8	99	99.2
Redundancy	12.6	9.2	13.3
CC(1/2)	0.999	0.999	0.926

Crystallization Conditions

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