6QLU

Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-8

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	2015-06-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9500
Spacegroup name	P 21 21 21
Unit cell lengths	36.906, 57.682, 62.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.611 - 1.100
R-factor	0.1248
Rwork	0.123
R-free	0.14940
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.012
RMSD bond angle	1.215
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]	27.611	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.048	0.438
Rmeas	0.053	0.504
Rpim	0.022	0.245
Number of reflections	55014
<I/σ(I)>	22.33	2.84
Completeness [%]	99.5	96.01
Redundancy	5.7	3.9
CC(1/2)	1.000	0.852

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