5U4E

Wild-type Transthyretin in complex with 3-[(1E)-2-(2-Chloro-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	CCD
Collection date	2015-08-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	43.029, 85.861, 63.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.000 - 1.450
R-factor	0.182
Rwork	0.180
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.163
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]	26.000	50.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.051	0.027	0.612
Number of reflections	42788		2094
<I/σ(I)>	9.2
Completeness [%]	100.0	99.5	99.9
Redundancy	7.2	6.7	7.1
CC(1/2)		0.999	0.859

Crystallization Conditions

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