7NGI

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	121.660, 121.660, 33.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.170 - 1.700
R-factor	0.2011
Rwork	0.200
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nio
RMSD bond length	0.017
RMSD bond angle	1.774
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]	121.630	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	28605	1370
<I/σ(I)>	10	0.91
Completeness [%]	100.0
Redundancy	12.5
CC(1/2)	0.997	0.629

Crystallization Conditions

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