3GS7

Human transthyretin (TTR) complexed with (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid (inhibitor 13)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2008-01-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	42.169, 84.757, 63.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.110 - 1.800
R-factor	0.22685
Rwork	0.225
R-free	0.26581
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bmz
RMSD bond length	0.019
RMSD bond angle	1.924
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]	20.110	1.847
High resolution limit [Å]	1.800	1.800
Number of reflections	21648
Completeness [%]	99.0	93.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	290	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. All TTR:ligand complexes were prepared from crystals soaked with a ten fold molar excess of ligand for more than three weeks. , VAPOR DIFFUSION, HANGING DROP, temperature 290K