3CN4

Human transthyretin (TTR) in complex with N-(3,5-Dibromo-4-hydroxyphenyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	42.605, 85.230, 64.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.790 - 1.400
R-factor	0.175
Rwork	0.174
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.792
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	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	45445
<I/σ(I)>	39.8	3.5
Completeness [%]	96.9	89.8
Redundancy	7	5.5

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