9H5X

Crystal structure of human V122I 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	2021-02-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97934
Spacegroup name	P 21 2 21
Unit cell lengths	43.708, 65.496, 83.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.870 - 1.700
R-factor	0.194
Rwork	0.193
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.851
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX ((1.17.1_3660: ???))
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.710	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	27038	1333
<I/σ(I)>	21.4	2.2
Completeness [%]	99.5	95.5
Redundancy	6	3.7
CC(1/2)	0.999	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.15	0.1M HEPES pH 7.0, 0.2M CaCl2, 25% PEG 400