8PFF

Galectin-3C in complex with a triazolesulfone derivative

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	2018-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7749
Spacegroup name	P 21 21 21
Unit cell lengths	33.990, 57.777, 61.579
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.300 - 1.080
R-factor	0.1796
Rwork	0.178
R-free	0.20280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.021
RMSD bond angle	1.700
Data reduction software	XDS (20180409)
Data scaling software	XSCALE (20180409)
Phasing software	PHENIX (1.21rc1_4933)
Refinement software	PHENIX (1.21rc1_4933)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.300	1.120
High resolution limit [Å]	1.080	1.080
Rmerge	0.124	1.622
Number of reflections	51395	4240
<I/σ(I)>	8.92	0.85
Completeness [%]	97.6	75.8
Redundancy	12.5
CC(1/2)	0.998	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	20% (w/v) PEG 4000, Tris-HCl pH 7.5, 0.4 M NaSCN