8PMO

Crystal structure of human V122I transthyretin in complex with PITB (Pharmacokinetically Improved TTR Binder)

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	2022-12-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 2
Unit cell lengths	83.406, 43.782, 66.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.050 - 1.240
R-factor	0.1912
Rwork	0.190
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.814
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.050	1.260
High resolution limit [Å]	1.240	1.240
Number of reflections	68808	3401
<I/σ(I)>	14.6
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	0.998	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291.15	0.1M HEPES pH 8.0, 0.2M CaCl2, 30% PEG 400