6QLP

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	35.782, 57.276, 62.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.260 - 1.081
R-factor	0.1521
Rwork	0.151
R-free	0.17100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.020
RMSD bond angle	1.556
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]	42.260	1.120
High resolution limit [Å]	1.081	1.081
Rmerge	0.056	1.851
Rmeas	0.063	2.104
Rpim	0.028	0.982
Number of reflections	55562
<I/σ(I)>	12.17
Completeness [%]	99.5
Redundancy	4.8
CC(1/2)	1.000	0.212

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