3GLZ

Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2007-02-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	42.181, 84.939, 63.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.450 - 1.780
R-factor	0.22668
Rwork	0.224
R-free	0.27349
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bmz
RMSD bond length	0.016
RMSD bond angle	1.759
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.370	1.826
High resolution limit [Å]	1.780	1.780
Number of reflections	22460
Completeness [%]	99.7	99.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	Crystals of wt-TTR were obtained from 5-7 mg/mL protein solutions (in 100 mM KCl, 1 mM EDTA, 10 mM sodium phosphate, pH 7.0, 0.3 M ammonium sulfate) equilibrated against 2 M ammonium sulfate in hanging drops. TTR:ligand complexes were prepared from crystals soaked with a tenfold molar excess of ligand for more than two weeks., VAPOR DIFFUSION, HANGING DROP, temperature 289K