2QGD

Human transthyretin (TTR) complexed with 2-(3,5-Dibromo-4-hydroxyphenyl)benzoxazole

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	2007-01-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.912
Spacegroup name	P 21 21 2
Unit cell lengths	42.945, 85.001, 65.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.500
R-factor	0.162
Rwork	0.160
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Human Transthyretin PDB 2FBR
RMSD bond length	0.019
RMSD bond angle	1.757
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	38438
<I/σ(I)>	11	4.5
Completeness [%]	99.9	100
Redundancy	14.5	14.5

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 with inhibitors 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