4L1T

Transthyretin in complex with (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	200
Detector technology	PIXEL
Collection date	2012-08-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 21 21 2
Unit cell lengths	42.305, 85.551, 63.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.920 - 1.160
R-factor	0.1648
Rwork	0.164
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbr
RMSD bond length	0.016
RMSD bond angle	1.692
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.920	1.220
High resolution limit [Å]	1.160	1.160
Number of reflections	78960
<I/σ(I)>	20.3	2.3
Completeness [%]	98.3	90.5
Redundancy	6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	The WT-TTR was concentrated to 4 mg/mL in 10 mM NaPi, 100 mM KCl, at pH 7.6 and co-crystallized at room temperature using the vapor diffusion sitting drop method. Crystals were grown from 1.395 M sodium citrate, 3.5% v/v glycerol at pH 5.5. The crystals were frozen using a cryo-protectant solution of 1.395 M sodium citrate, pH 5.5, containing 10% v/v glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K