7KD8

TtgR C137I I141W M167L F168Y mutant in complex with resveratrol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.07812
Spacegroup name	P 1
Unit cell lengths	43.497, 43.587, 115.942
Unit cell angles	97.97, 98.65, 96.76

Refinement procedure

Resolution	25.650 - 1.710
R-factor	0.1943
Rwork	0.193
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k1a
RMSD bond length	0.005
RMSD bond angle	0.711
Data reduction software	XDS (20200417)
Data scaling software	XDS (20200417)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.650	1.771
High resolution limit [Å]	1.710	1.710
Rmerge	0.046	0.578
Rmeas	0.053	0.670
Rpim	0.028
Number of reflections	82430	8133
<I/σ(I)>	13.88	1.92
Completeness [%]	91.8	91.33
Redundancy	3.8	3.9
CC(1/2)	0.998	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Protein at 10.4 mg/ml (433 uM) incubated 30 min with 1 mM resveratrol dissolved in ethanol. 2 microliters of protein was mixed with 2 microliters of reservoir consisting of 12% MEPEG 2000, 5% MPD, 0.3 M MGCL2, 100 MM BISTRIS pH 6.5. The droplet was set on a siliconized glass cover slip to minimize loss of resveratrol.