6I77

Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4

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	2015-10-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	35.888, 57.409, 62.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.418 - 1.219
R-factor	0.1639
Rwork	0.162
R-free	0.20040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.010
RMSD bond angle	1.079
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]	31.420	1.263
High resolution limit [Å]	1.219	1.219
Rmerge	0.113	1.624
Rpim	0.048	0.709
Number of reflections	39442
<I/σ(I)>	10.85	1
Completeness [%]	99.0	96.71
Redundancy	6.4
CC(1/2)	0.999	0.207

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	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