5U4G

Wild-type Transthyretin in complex with 2-Boronic Acid-1-[(1E)-2-(3-boronic acid)ethenyl]-4-chlorobenzene

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	2016-02-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	43.019, 85.118, 64.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 1.800
R-factor	0.191
Rwork	0.188
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.009
RMSD bond angle	1.207
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]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.053	0.021	0.477
Number of reflections	22450
<I/σ(I)>	9.3
Completeness [%]	99.7	98.2	99.4
Redundancy	7.3	6.6	7.3
CC(1/2)		1.000	0.917

Crystallization Conditions

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