5IP6

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-((tetrahydrofuran-3-yl)methyl)pyrrolidine-1-carboxamide at 1.93A 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	120.810, 120.810, 33.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.450 - 1.930
R-factor	0.2142
Rwork	0.213
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.022
RMSD bond angle	2.067
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]	85.730	85.730	1.960
High resolution limit [Å]	1.910	8.550	1.910
Rmerge	0.100	0.029	1.207
Rmeas	0.110
Rpim	0.043
Total number of observations	252285
Number of reflections	39652
<I/σ(I)>	14.7
Completeness [%]	99.7	98.1	99.8
Redundancy	6.4	5.2	6.7
CC(1/2)	0.998

Crystallization Conditions

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