6SUH

Crystal structure of human transthyretin in complex with 3-O-methyltolcapone, a tolcapone analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873
Spacegroup name	P 21 21 2
Unit cell lengths	42.912, 85.462, 64.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.731 - 1.260
R-factor	0.1561
Rwork	0.155
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aks
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.910	1.280
High resolution limit [Å]	1.260	1.260
Rpim	0.058	0.960
Number of reflections	64681	3086
<I/σ(I)>	11.1	2.1
Completeness [%]	99.6
Redundancy	5.9
CC(1/2)	0.995	0.485

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.2 M ammonium sulfate, 0.1M KCl, 30 mM sodium phosphate, pH 7.0