7NGT

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	120.776, 120.776, 33.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.740 - 2.490
R-factor	0.2219
Rwork	0.220
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nio
RMSD bond length	0.016
RMSD bond angle	1.687
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]	42.740	2.590
High resolution limit [Å]	2.490	2.490
Number of reflections	9245	1015
<I/σ(I)>	15.7	5.7
Completeness [%]	99.8
Redundancy	11.3
CC(1/2)	0.998	0.963

Crystallization Conditions

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