5F0C

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A 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	121.740, 121.740, 33.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.440 - 1.870
R-factor	0.198
Rwork	0.196
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.025
RMSD bond angle	2.114
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]	54.440	54.440	1.920
High resolution limit [Å]	1.870	8.360	1.870
Rmerge	0.071	0.024	0.875
Rpim	0.021	0.008	0.246
Total number of observations	273524	2744	20632
Number of reflections	21522
<I/σ(I)>	25.4	62.9	3.8
Completeness [%]	99.4	98.3	98.9
Redundancy	12.7	9.3	13.5
CC(1/2)	1.000	1.000	0.897

Crystallization Conditions

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