5U49

Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-hydroxyphenyl)ethenyl]-1,3-benzenediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.239801
Spacegroup name	I 2 2 2
Unit cell lengths	44.517, 65.895, 84.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.000 - 2.220
R-factor	0.209
Rwork	0.202
R-free	0.27500
Starting model (for MR)	pdbid 2QGB
RMSD bond length	0.008
RMSD bond angle	1.044
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.000	50.000	2.290
High resolution limit [Å]	2.220	6.100	2.220
Rmerge	0.364	0.107	1.537
Number of reflections	5956		300
<I/σ(I)>	19.2
Completeness [%]	98.7	98.8	98
Redundancy	6.6	6.9	4.4
CC(1/2)		0.978	0.101

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	1.3 M Sodium Citrate, 3.0% Glycerol