5IPA

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with (E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one at 1.78A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9830
Spacegroup name	P 41 21 2
Unit cell lengths	122.350, 122.350, 33.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.590 - 1.780
R-factor	0.1858
Rwork	0.185
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.027
RMSD bond angle	2.473
Data reduction software	xia2
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.630	86.630	1.780
High resolution limit [Å]	1.730	7.750	1.730
Rmerge	0.064	0.027	0.786
Rmeas	0.070
Rpim	0.027
Total number of observations	346609
Number of reflections	53926
<I/σ(I)>	17
Completeness [%]	99.9	98.9	99.8
Redundancy	6.4	5.1	6.6
CC(1/2)	0.999

Crystallization Conditions

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