31OF

Crystal structure of the complex of galectin-8N-2,6-Anhydro-5-S-(beta-D-galactopyranosyl)-5-thio-D-altritol

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	54.052, 61.774, 84.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.960 - 1.900
R-factor	0.191
Rwork	0.188
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (2.1_6048)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.960	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.037	0.318
Number of reflections	21211	4455
<I/σ(I)>	21.4	3.7
Completeness [%]	92.0	74
Redundancy	5.2
CC(1/2)	0.999	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	Galectin-8N 10 mg/mL in PBS (pH 7.4) was mixed 1:1 with reservoir solution containing 0.1 M Trsi/sodium citrate (pH 5.6), 20% (v/v) 2-propanol, 20% (w/v) PEG 4000 and 1 mM ligand.