5U4B

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	43.052, 85.446, 64.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.447 - 1.448
R-factor	0.1879
Rwork	0.186
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.500	38.500	1.480
High resolution limit [Å]	1.448	3.940	1.448
Rmerge	0.060	0.040	0.541
Number of reflections	42801
<I/σ(I)>	9
Completeness [%]	99.9	99.7	100
Redundancy	7.3	6.7	7.2
CC(1/2)		0.997	0.887

Crystallization Conditions

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