5U48

Wild-type Transthyretin in complex with 5-[(1E)-2-(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	CCD
Collection date	2015-08-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	43.228, 84.947, 64.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.500 - 1.500
R-factor	0.1803
Rwork	0.178
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	1.046
Data reduction software	HKL-2000 (2.3.8)
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	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.052	0.029	0.686
Number of reflections	39026		1904
<I/σ(I)>	9.2
Completeness [%]	99.9	98.9	100
Redundancy	7.3	6.7	7.3
CC(1/2)		0.999	0.853

Crystallization Conditions

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