8C85

Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 1

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	42.059, 84.862, 64.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.680 - 1.190
R-factor	0.1434
Rwork	0.142
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.669
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]	42.060	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.067	1.205
Rpim	0.028	0.533
Number of reflections	74428	3634
<I/σ(I)>	11.5	1.5
Completeness [%]	99.9	100
Redundancy	7.1	6.8
CC(1/2)	0.999	0.520

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