6QLS

Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6

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	2018-05-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.635784
Spacegroup name	P 21 21 21
Unit cell lengths	36.481, 58.600, 63.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.844 - 1.047
R-factor	0.1375
Rwork	0.136
R-free	0.15990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zsl
RMSD bond length	0.012
RMSD bond angle	1.336
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3084: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.844	1.085
High resolution limit [Å]	1.047	1.047
Rmerge	0.091	1.218
Rmeas	0.099
Rpim	0.038	0.511
Number of reflections	64101	6158
<I/σ(I)>	8.98	0.89
Completeness [%]	99.4	96.28
Redundancy	6.6
CC(1/2)	0.999	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	30% PEG 4000, 0.1 M Tris/HCl pH 7.5, 0.1 M MgCl2, 0.4 M NaSCN, 7.9 mM beta-mercaptoethanol