3IMT

Transthyretin in complex with (E)-4-(4-aminostyryl)-2,6-dibromophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0333
Spacegroup name	P 21 21 2
Unit cell lengths	42.260, 84.785, 63.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.400
R-factor	0.165
Rwork	0.164
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.018
RMSD bond angle	1.714
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]	84.820	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	44988
<I/σ(I)>	28.3	3.6
Completeness [%]	98.8	98
Redundancy	7.2	7.1

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