8PF9

Galectin-3C in complex with a triazolesulfane 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	34.231, 57.809, 61.856
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.450 - 1.090
R-factor	0.2062
Rwork	0.205
R-free	0.22370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.870
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]	29.450	1.160
High resolution limit [Å]	1.090	1.090
Rmerge	0.111	1.470
Number of reflections	51101	7876
<I/σ(I)>	7.45	0.93
Completeness [%]	99.2	95.8
Redundancy	8.5	8.2
CC(1/2)	0.997	0.471

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, 10 mM beta-mercaptoethanol