6QLQ

Galectin-3C in complex with fluoroaryltriazole 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	2015-06-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95
Spacegroup name	P 21 21 21
Unit cell lengths	36.120, 57.486, 62.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.743 - 1.079
R-factor	0.1562
Rwork	0.155
R-free	0.18270
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.008
RMSD bond angle	0.999
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]	28.743	1.118
High resolution limit [Å]	1.079	1.079
Rmerge	0.116	2.434
Rmeas	0.127	2.683
Rpim	0.052	1.109
Number of reflections	56658	5501
<I/σ(I)>	10.2
Completeness [%]	99.4	95.83
Redundancy	5.8	5.6

Crystallization Conditions

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