5JID

Crystal Structure of Human Transthyretin in Complex with Perfluorooctanoic acid (PFOA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.913
Spacegroup name	P 21 21 2
Unit cell lengths	42.653, 85.674, 63.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.183 - 1.200
R-factor	0.1435
Rwork	0.142
R-free	0.16320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.008
RMSD bond angle	1.328
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.048	0.787
Number of reflections	71054
<I/σ(I)>	19.26	1.79
Completeness [%]	96.6	75.14
Redundancy	8.6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Purified TTRwt was dialyzed against 10 mM sodiumphosphate buffer with 100 mM KCl pH 7.6 and concentrated to 5 mg per ml. PFOA was added at 5 x molar excess to the protein. The reservoir contained 1.3 to 1.6 M sodium citrate and 3.5 percent glycerol at pH 5.5. Drop size 3 plus 3 microliter.