31NW

Crystal structure of the complex of galectin-8N-2,6-anhydro-3-deoxy-3-S-(beta-D-galactopyranosyl)-3-thio-D-glycero-D-galacto-heptonamide

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	53.811, 61.870, 84.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.420 - 1.900
R-factor	0.1982
Rwork	0.196
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.774
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]	60.000	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.069	1.100
Number of reflections	22926	8233
<I/σ(I)>	11.6	1.6
Completeness [%]	99.9	100
Redundancy	5.6	5.7
CC(1/2)	0.998	0.542

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 Tris/sodium citrate (pH 5.6), 20% (v/v) 2-propanol, 20% (w/v) PEG 4000 and 1 mM ligand.