9R18

Structure of Sortilin ECD in complex with TNFa-targeting SORTAC

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7293
Spacegroup name	C 1 2 1
Unit cell lengths	161.771, 75.617, 110.197
Unit cell angles	90.00, 127.39, 90.00

Refinement procedure

Resolution	79.875 - 2.802
Rwork	0.212
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.493
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	DIMPLE (Dimple v2.6.2)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.875	79.875	2.851
High resolution limit [Å]	2.802	7.604	2.802
Rmerge	0.208	0.070	2.834
Rmeas	0.230	0.078	3.119
Rpim	0.096	0.034	1.292
Number of reflections	25397	1344	1284
<I/σ(I)>	7	16	1.3
Completeness [%]	96.9	98	100
Redundancy	5.55	5.16	5.7
CC(1/2)	0.988	0.989	0.323

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292.15	22 % PEG6000, 1.1 M NaCl, 8% glycerol, 50 mM HEPES pH 8.0