5EZH

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97943
Spacegroup name	P 41 21 2
Unit cell lengths	121.410, 121.410, 33.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.710 - 1.700
R-factor	0.1959
Rwork	0.194
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.024
RMSD bond angle	2.347
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]	85.850	85.850	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.051	0.023	0.815
Rpim	0.015	0.007	0.236
Total number of observations	359919	3823	26001
Number of reflections	28584
<I/σ(I)>	28.4	67.2	3.9
Completeness [%]	100.0	99.3	99.9
Redundancy	12.6	9.6	12.6
CC(1/2)	1.000	1.000	0.884

Crystallization Conditions

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