5E4O

Human transthyretin (TTR) complexed with (Z)-((3,4-Dichloro-phenyl)-methyleneaminooxy)-acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9801
Spacegroup name	P 21 21 2
Unit cell lengths	43.470, 84.930, 63.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.696 - 1.500
R-factor	0.1935
Rwork	0.193
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.022
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (Rigid body)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.467	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.063	1.200
Number of reflections	38419
<I/σ(I)>	15.19	1.63
Completeness [%]	99.4	98.7
Redundancy	4.93	4.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Protein: 5mg/ml TTR and 1 milli-M inhibitor. Precipitant: 25% PEG4K, 0.2M imidazole malate, pH 6.0. Slow dessication over 18 months, rehydrated over 4 hours. Cryoprotectant: 40% CryoSol SM1, 25% MPEG 5K, 0.1M (Na acetate, ADA, Bicine, 80% pH 4.0/20% pH 9.0)