6I74

Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 1

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	2015-05-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.654, 57.781, 62.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.574 - 0.959
R-factor	0.1326
Rwork	0.132
R-free	0.14730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.011
RMSD bond angle	1.227
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]	26.240	0.994
High resolution limit [Å]	0.959	0.959
Rmerge	0.043	1.207
Rpim	0.019	0.708
Number of reflections	77623
<I/σ(I)>	24.15	0.93
Completeness [%]	94.4	78.51
Redundancy	5.8	3.5
CC(1/2)	1.000	0.409

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