5J1R

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one at 1.92A 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	122.400, 122.400, 33.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 1.920
R-factor	0.1915
Rwork	0.190
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.023
RMSD bond angle	2.010
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]	122.290	122.290	1.890
High resolution limit [Å]	1.840	8.230	1.840
Rmerge	0.112	0.036	0.949
Rmeas	0.122
Rpim	0.049
Total number of observations	280831
Number of reflections	45143
<I/σ(I)>	13.8
Completeness [%]	100.0	99.1	100
Redundancy	6.2	4.6	6.7
CC(1/2)	0.997

Crystallization Conditions

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