5U4C

Wild-type Transthyretin in complex with 3-[(1E)-2-(4-Boronic acid)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	IMAGE PLATE
Collection date	2016-04-05
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	42.924, 85.580, 63.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.000 - 1.700
R-factor	0.178
Rwork	0.176
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.061
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]	36.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.060	0.032	0.759
Number of reflections	26541		1303
<I/σ(I)>	8.3
Completeness [%]	99.6	99	99.1
Redundancy	7.2	6.5	7.1
CC(1/2)		0.997	0.809

Crystallization Conditions

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