5U4F

Wild-type Transthyretin in complex with 1,1'-(1E)-(1,2-Ethenediyl)bis[2-chloro-4-boronic acid]benzene

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	2016-04-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.239801
Spacegroup name	P 21 21 2
Unit cell lengths	42.920, 85.223, 63.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 1.500
R-factor	0.194
Rwork	0.193
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.120
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	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.082	0.119	0.427
Number of reflections	38097		1877
<I/σ(I)>	14.7
Completeness [%]	99.5	98.9	99.6
Redundancy	6	6.5	6.1
CC(1/2)		0.971	0.923

Crystallization Conditions

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