7Q9O

Complex of Transthyretin with resveratrol exhibits multiple binding modes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97993
Spacegroup name	P 21 2 21
Unit cell lengths	43.068, 64.304, 85.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.470 - 1.350
R-factor	0.1397
Rwork	0.138
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house model
RMSD bond length	0.013
RMSD bond angle	1.575
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.070	43.070	1.370
High resolution limit [Å]	1.350	7.270	1.350
Rmerge	0.041	0.031	1.174
Rmeas	0.044	0.034	1.268
Rpim	0.017	0.014	0.476
Number of reflections	51539	369	2525
<I/σ(I)>	18.9
Completeness [%]	97.9	91.9	95.3
Redundancy	6.7	5.3	6.9
CC(1/2)	0.999	0.999	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	protein at 5.2mg/ml in 10mM sodium phosphate pH7.6 and 100mM potassium chloride was mixed 1:1 with 1.3-1.6M sodium citrate and 3.5% glycerol.