7K1A

TtgR quadruple mutant (C137I I141W M167L F168Y)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978560
Spacegroup name	C 2 2 21
Unit cell lengths	57.920, 64.280, 223.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.140 - 1.750
R-factor	0.1987
Rwork	0.197
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uxu
RMSD bond length	0.003
RMSD bond angle	0.478
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.140	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.094	1.303
Rmeas	0.098	1.373
Rpim	0.026	0.426
Number of reflections	42585	4137
<I/σ(I)>	16.2	1.29
Completeness [%]	99.7	97.73
Redundancy	13.6	10.1
CC(1/2)	0.987	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	200 nL of protein at 9.7 mg/mL in 5mM HEPES pH 7.5, 50 mM NaCl, 0.3 mM TCEP was equilibrated against 150 nL 20% MEPEG, 0.2M MgCl2, 0.1M bistris HCl pH 6.5 in a SD2 plate using a Mosquito crystallization robot. Samples were cryoprotected with reservoir solution supplemented to 35% MEPEG 2000. Samples looped in Mitegen micro mounts were flash cooled by immersion in liquid nitrogen