3P3T

Human transthyretin (TTR) complexed with 4-(3-(2-flourophenoxy)propyl)-3,5-dimethyl-1H-pyrazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Detector technology	CCD
Collection date	2010-02-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 21 21 2
Unit cell lengths	43.009, 85.371, 64.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.450
R-factor	0.1704
Rwork	0.169
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbr
RMSD bond length	0.019
RMSD bond angle	1.772
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]	50.000	1.500
High resolution limit [Å]	1.450	1.450
Number of reflections	42434
<I/σ(I)>	39.9	3.1
Completeness [%]	99.7	99.5
Redundancy	7.2	6.6

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