3CN1

Human transthyretin (TTR) in complex with 3,5-Dibromo-4-hydroxystilbene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	42.739, 85.035, 65.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.190 - 1.520
R-factor	0.162
Rwork	0.160
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.772
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.570
High resolution limit [Å]	1.520	1.520
Rmerge		0.257
Number of reflections	36190
<I/σ(I)>	15.4	4.9
Completeness [%]	96.9	84.5
Redundancy	6.6	5.1

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 298.0K