6E78

Structure of Human Transthyretin Asp38Ala Mutant in Complex with Diflunisal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	43.210, 85.440, 64.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.150 - 1.499
R-factor	0.1908
Rwork	0.188
R-free	0.21290
RMSD bond length	0.005
RMSD bond angle	0.811
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	XSCALE (Jan 26, 2018)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.150	64.150	1.540
High resolution limit [Å]	1.500	6.700	1.500
Rmerge	0.039	0.039	0.752
Rmeas	0.041	0.041	0.788
Total number of observations	494029
Number of reflections	38734	512	2750
<I/σ(I)>	33.03	65.12	2.93
Completeness [%]	99.6	100	97
Redundancy	12.754	11.453	10.98
CC(1/2)	0.999	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	30% (W/V) PEG-400, 0.1M Sodium Acetate, 0.2M Calcium Acetate