8U52

Co-crystal structure of human transthyretin conjugated to the stilbene substructure derived from reaction with the fluorogenic covalent kinetic stabilizer A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 2
Unit cell lengths	42.960, 85.201, 63.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.640 - 1.500
R-factor	0.16629
Rwork	0.165
R-free	0.19389
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.046
RMSD bond angle	2.890
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.640	1.580
High resolution limit [Å]	1.500	1.500
Rpim	0.008	0.136
Number of reflections	36591	4326
<I/σ(I)>	42.8	4.9
Completeness [%]	95.7
Redundancy	12.4
CC(1/2)	1.000	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	The WT-TTR was concentrated to 4 mg/mL in 10 mM sodium phosphate, 100 mM KCl, at pH 7.6 and co-crystallized at room temperature using the vapor diffusion sitting drop method.