7Q9L

Transthyretin complexed with (E)-4-(2-(naphthalen-1-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	43.048, 64.749, 85.046
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.560 - 1.450
R-factor	0.1344
Rwork	0.133
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.012
RMSD bond angle	1.467
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]	43.050	43.050	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.051	0.053	1.376
Rmeas	0.054	0.058	1.444
Rpim	0.017	0.022	0.431
Number of reflections	42962	316	2115
<I/σ(I)>	22.1
Completeness [%]	100.0	97	99.9
Redundancy	10.5	7.5	10.7
CC(1/2)	0.999	0.994	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	TTR:SB11 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.