3CN3

Human transthyretin (TTR) in complex with 1,3-Dibromo-2-hydroxy-5-phenoxybenzene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-09-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5417
Spacegroup name	P 21 21 2
Unit cell lengths	42.859, 84.874, 64.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.290 - 1.800
R-factor	0.173
Rwork	0.170
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.622
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	22655
<I/σ(I)>	44.2	13.8
Completeness [%]	99.9	100
Redundancy	6.8	6.7

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