5J3L

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-((2-cyclopentylethyl)sulfonyl)pyrrolidine at 1.66A 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	2013-08-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.920
Spacegroup name	P 41 21 2
Unit cell lengths	121.130, 121.130, 34.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.170 - 1.660
R-factor	0.203
Rwork	0.202
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.028
RMSD bond angle	2.362
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]	60.560	60.560	1.700
High resolution limit [Å]	1.660	7.420	1.660
Rmerge	0.051	0.018	0.711
Rmeas	0.053
Rpim	0.015
Total number of observations	396935
Number of reflections	30632
<I/σ(I)>	29.7
Completeness [%]	99.9	99.6	99.7
Redundancy	13	11.5	13.3
CC(1/2)	1.000

Crystallization Conditions

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