6GON

Crystal Structure Of Sea Bream Transthyretin in complex with Perfluorooctanoic acid (PFOA). Crystallized in PEG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	72.408, 76.203, 107.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.814 - 1.650
R-factor	0.1608
Rwork	0.159
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sn2
RMSD bond length	0.009
RMSD bond angle	1.195
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.132	1.296
Number of reflections	71898	3605
<I/σ(I)>	15.2	2
Completeness [%]	99.9	99.9
Redundancy	13.3	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Purified SaTTR in 100 mM NaCl and 20 mM Tris-HCl, pH 7.5, was concentrated to 5 mg per ml. PFOA was added at 5 x molar excess to the protein. The reservoir contained 18% PEG 8K, 0.1M Na Cacodylate pH 6.5, 0.2M CaAc. Drop size 3 plus 3 microliter