6GOO

Crystal Structure Of Sea Bream Transthyretin in complex with Perfluorooctanoic acid (PFOA). Crystallized in AmSO4

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 31 2 1
Unit cell lengths	59.608, 59.608, 116.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.165 - 1.800
R-factor	0.164
Rwork	0.162
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sn2
RMSD bond length	0.010
RMSD bond angle	1.054
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]	47.200	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.141	0.521
Number of reflections	22724	1368
<I/σ(I)>	20.1	5.9
Completeness [%]	99.3	94.3
Redundancy	18.3	18.8

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 5% iso-propanol, 2M AmSO4. Drop size 3 plus 3 microliter