5L4M

Crystal Structure of Human Transthyretin in Complex with 3,5,6-Trichloro-2-pyridinyloxyacetic acid (Triclopyr)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-12
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	42.543, 85.520, 64.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.282 - 1.581
R-factor	0.1615
Rwork	0.160
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.004
RMSD bond angle	0.654
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.300	1.680
High resolution limit [Å]	1.580	1.580
Rmerge	0.081	0.691
Number of reflections	31035
<I/σ(I)>	9.4	1.4
Completeness [%]	94.8	87.4
Redundancy	3.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	291	Purified TTRwt was dialyzed against 10 mM sodium phosphate buffer with 100 mM KCl pH 7.6 and concentrated to 5 mg per ml. Triclopyr 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