6QLR

Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	36.778, 57.822, 62.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.354 - 0.970
R-factor	0.1384
Rwork	0.138
R-free	0.15610
RMSD bond length	0.010
RMSD bond angle	1.131
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]	31.354	1.005
High resolution limit [Å]	0.970	0.970
Rmerge	0.059	1.421
Rmeas	0.067	1.688
Rpim	0.032	0.884
Number of reflections	78756	7095
<I/σ(I)>	13.8
Completeness [%]	98.4	88.03
Redundancy	4.3
CC(1/2)	0.999

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