7K1C

TtgR in complex with resveratrol

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	2018-12-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978560
Spacegroup name	C 2 2 21
Unit cell lengths	57.730, 64.500, 223.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.630 - 1.900
R-factor	0.1859
Rwork	0.183
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xdn
RMSD bond length	0.016
RMSD bond angle	1.225
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.630	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.077	1.294
Rmeas	0.080	1.339
Rpim	0.021	0.345
Number of reflections	33367	3316
<I/σ(I)>	22.92	2.06
Completeness [%]	99.9	99.97
Redundancy	14.4	14.9
CC(1/2)	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	200 nL of protein at 9.8 mg/mL (0.41 millimolar) in 5mM HEPES pH 7.5, 50 mM NaCl, 0.3 mM TCEP and 0.5 millimolar resveratrol was equilibrated against 250 nL 18% PEG4000, 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 with 35% PEG4000. Samples looped in Mitegen micro mounts were flash cooled by immersion in liquid nitrogen. Crystals were grown at 293K