8PM8

V30M Transthyretin structure in complex with Tolcalpone

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)	0.979339
Spacegroup name	P 21 2 21
Unit cell lengths	42.799, 64.134, 85.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.500 - 1.570
R-factor	0.1937
Rwork	0.192
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.808
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.800	1.600
High resolution limit [Å]	1.570	1.570
Number of reflections	33424	1599
<I/σ(I)>	11.8
Completeness [%]	99.9
Redundancy	5.9
CC(1/2)	0.990	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	0.1M HEPES pH 7.5, 0.2M CaCl2, 25% PEG 400