5EYR

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 5 at 1.57A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.920
Spacegroup name	P 41 21 2
Unit cell lengths	120.885, 120.885, 33.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.440 - 1.570
R-factor	0.1868
Rwork	0.186
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.010
RMSD bond angle	0.860
Data reduction software	autoPROC
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.480	85.480	1.720
High resolution limit [Å]	1.570	3.850	1.570
Rmerge	0.051	0.018	1.001
Rpim	0.015	0.005	0.277
Total number of observations	463192	31650	109019
Number of reflections	34875
<I/σ(I)>	29.6	112.6	2.8
Completeness [%]	97.8	98.6	94.5
Redundancy	13.3	12.1	13.8
CC(1/2)	1.000	1.000	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Ammonium Sulphate, glycerol, MES