8C86

Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.885
Spacegroup name	P 21 21 2
Unit cell lengths	41.961, 84.875, 63.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.440 - 1.100
R-factor	0.1391
Rwork	0.138
R-free	0.15760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.347
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.440	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.082	1.091
Rpim	0.034	0.467
Number of reflections	657887	4420
<I/σ(I)>	9.4	1.6
Completeness [%]	99.7
Redundancy	7.2
CC(1/2)	0.995	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M calcium acetate hydrate, 0.1 M Tris 7.5, and 25% w/v PEG 2000 MME