6SUG

Crystal structure of transthyretin in complex with 3-deoxytolcapone, 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	43.012, 85.559, 64.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.790 - 1.210
R-factor	0.1481
Rwork	0.147
R-free	0.17040
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]	64.529	1.230
High resolution limit [Å]	1.210	1.210
Rpim	0.026	0.540
Number of reflections	72459	3396
<I/σ(I)>	15.6	1.7
Completeness [%]	98.8
Redundancy	6.2
CC(1/2)	0.998	0.518

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