5U4D

Wild-type Transthyretin in complex with 3-[(1E)-2-(2-Chloro-4-hydroxyphenyl)ethenyl]benzoic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	43.207, 84.814, 64.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 1.550
R-factor	0.21
Rwork	0.206
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine: 1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.500	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.066	0.038	0.607
Number of reflections	35258		1735
<I/σ(I)>	9.9
Completeness [%]	99.8	97.4	99.5
Redundancy	6.1	5.8	5.2
CC(1/2)		0.998	0.730

Crystallization Conditions

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