4TQP

Human transthyretin (TTR) complexed with (R)-3-(9H-fluoren-9-ylideneaminooxy)-2-methyl-N-(methylsulfonyl) propionamide in a dual binding mode

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.87006
Spacegroup name	P 21 21 2
Unit cell lengths	43.121, 86.081, 63.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.090 - 1.580
R-factor	0.14441
Rwork	0.141
R-free	0.19761
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tqi
RMSD bond length	0.023
RMSD bond angle	2.150
Data scaling software	XDS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.100	1.640
High resolution limit [Å]	1.580	1.580
Rmerge	0.125
Number of reflections	33100
<I/σ(I)>	14.12	1.87
Completeness [%]	99.9	99.9
Redundancy	9.19	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	293	Protein: 5 mg/ml in 0.05 M NaCl, 0.05 M sodium acetate, pH 5.5. Precipitant: 60% (30% PEG-4K, 0.2 M imidazole malate, pH 6.0) and 40% (MPEG-5K, 0.1 M sodium acetate, pH 5.5). Cryoprotectant: 40% (25 % diethylene glycol, 12.5 % MPD, 37.5 % 2,3-butanediol, 12.5 % 1,4-dioxane), 12.5% MPEG 5K, 25% MPEG 550, 0.1 M (sodium propionate, sodium cacodylate, Bis-Tris-propane: 50% component A pH 4; 50% B pH 9.5) with 1 milli-M ligand.