7NGS

Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound

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	2018-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	120.778, 120.778, 33.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.700 - 2.500
R-factor	0.2036
Rwork	0.201
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nio
RMSD bond length	0.014
RMSD bond angle	1.634
Data reduction software	Aimless
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.700	2.600
High resolution limit [Å]	2.500	2.500
Number of reflections	9148	1010
<I/σ(I)>	21.1	6.2
Completeness [%]	100.0
Redundancy	12
CC(1/2)	0.999	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	PEG based