4HJS

Kinetic stabilization of transthyretin through covalent modification of K15 by (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)ethanesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
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	42.522, 85.747, 63.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.750 - 1.220
R-factor	0.1915
Rwork	0.190
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbr
RMSD bond length	0.015
RMSD bond angle	1.702
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell
Low resolution limit [Å]	85.750	1.260
High resolution limit [Å]	1.220	1.220
Number of reflections	68549
<I/σ(I)>	61.3	9.9
Completeness [%]	97.9	99.8
Redundancy	6	6.1

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 298K