6I75

Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-05
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	34.380, 57.598, 60.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.842 - 1.171
R-factor	0.1451
Rwork	0.144
R-free	0.17060
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.022
RMSD bond angle	1.614
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]	41.842	1.213
High resolution limit [Å]	1.171	1.171
Rmerge	0.149	2.255
Rpim	0.048
Number of reflections	41460
<I/σ(I)>	10.11	1.1
Completeness [%]	99.7	97.68
Redundancy	10.5
CC(1/2)	0.999	0.421

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