8HEJ

Crystal structure of Transthyretin in complex with a covalent inhibitor trans-styrylpyrazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	80
Detector technology	CCD
Collection date	2021-12-22
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	84.945, 42.685, 64.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.107 - 1.540
R-factor	0.1875
Rwork	0.186
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hj0
RMSD bond length	0.011
RMSD bond angle	1.162
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	88572	88572
<I/σ(I)>	48.7
Completeness [%]	99.9
Redundancy	14.2
CC(1/2)	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	Sodium Citrate pH5.5, Glycerol