7QC5

Crystal structure of human wild type transthyretin in complex with (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	84.374, 43.818, 65.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.890 - 1.200
R-factor	0.1603
Rwork	0.160
R-free	0.17460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.012
RMSD bond angle	1.254
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.820	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.038	0.656
Rmeas	0.042	0.726
Rpim	0.018	0.308
Number of reflections	76526	3745
<I/σ(I)>	17.8	2.4
Completeness [%]	99.9	99.9
Redundancy	5.4	5.4
CC(1/2)	0.990	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	PEG 400, hepes, calcium chloride