7Q9N

Transthyretin complexed with (E)-4-(2-(naphthalen-2-yl)vinyl)benzene-1,2-diol

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	42.545, 63.876, 85.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.090 - 1.450
R-factor	0.1471
Rwork	0.146
R-free	0.17080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.012
RMSD bond angle	1.588
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]	42.550	42.550	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.055	0.043	1.575
Rmeas	0.057	0.046	1.636
Rpim	0.016	0.015	0.441
Number of reflections	41908	282	2027
<I/σ(I)>	19
Completeness [%]	99.9	91.2	100
Redundancy	13	9.5	13.3
CC(1/2)	0.999	0.998	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	TTR:SB14 complex 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.