3TCT

Structure of wild-type TTR in complex with tafamidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Detector technology	CCD
Collection date	2010-02-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	42.749, 84.994, 64.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.300
R-factor	0.163
Rwork	0.161
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbr
RMSD bond length	0.019
RMSD bond angle	1.682
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.4.0077)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge		0.630
Number of reflections	58308
<I/σ(I)>	51.5	2.4
Completeness [%]	99.4	96.5
Redundancy	7	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		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 298.0K
1		5.5		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 298.0K