8IG1

Crystal structure of wild-type transthyretin in complex with rafoxanide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	42.710, 84.825, 64.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.409 - 1.451
R-factor	0.1712
Rwork	0.170
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n85
RMSD bond length	0.005
RMSD bond angle	0.919
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.580	1.500
High resolution limit [Å]	1.450	1.450
Rmeas	0.053	0.772
Number of reflections	41970	4042
<I/σ(I)>	19.4	2.6
Completeness [%]	99.6
Redundancy	7.4
CC(1/2)	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Disodium malonate, sodium acetate pH 4.6