3IMR

Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dichlorostyryl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Detector technology	CCD
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9194
Spacegroup name	P 21 21 2
Unit cell lengths	42.927, 85.002, 64.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.172
Rwork	0.169
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.019
RMSD bond angle	1.818
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.550	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	26903
<I/σ(I)>	34.6	7.3
Completeness [%]	99.5	97
Redundancy	14	11.9

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 298K