4FI7

Kinetic Stabilization of transthyretin through covalent modification of K15 by 3-(5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl)-benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-27
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	42.968, 85.757, 63.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.760 - 1.402
R-factor	0.1707
Rwork	0.169
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbr
RMSD bond length	0.017
RMSD bond angle	1.684
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.760	50.000	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge		0.068	0.548
Number of reflections	46117
<I/σ(I)>	12.2
Completeness [%]	99.2	95.3	99.5
Redundancy	5.8	5.1	5.9

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 298.0, VAPOR DIFFUSION, SITTING DROP