5U4A

Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-boronic acid)ethenyl]-1,3-benzenediol

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	2015-08-23
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	42.822, 84.928, 64.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.500 - 1.900
R-factor	0.228
Rwork	0.223
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.033
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]	35.500	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.089	0.057	0.732
Number of reflections	19212		936
<I/σ(I)>	9.5
Completeness [%]	99.8	97.6	100
Redundancy	7.2	6.4	7.2
CC(1/2)		0.997	0.848

Crystallization Conditions

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