6I78

Galectin-3C in complex with substituted polyfluoroaryl 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	2015-10-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.307, 57.628, 62.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.446 - 1.150
R-factor	0.1395
Rwork	0.138
R-free	0.16790
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.016
RMSD bond angle	1.370
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]	31.446	1.190
High resolution limit [Å]	1.150	1.150
Rmerge	0.042	0.544
Rpim	0.030	0.435
Number of reflections	45668
<I/σ(I)>	14.96	1.39
Completeness [%]	95.8	89.19
Redundancy	14.96
CC(1/2)	0.999	0.706

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