6QLO

Galectin-3C in complex with substituted fluoroaryltriazole 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
Spacegroup name	P 21 21 21
Unit cell lengths	36.392, 57.790, 62.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.550 - 1.180
R-factor	0.1336
Rwork	0.133
R-free	0.15350
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.011
RMSD bond angle	1.135
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]	42.550	1.222
High resolution limit [Å]	1.180	1.180
Rmerge	0.051	0.848
Rmeas	0.056	0.933
Rpim	0.022	0.384
Number of reflections	42509	4033
<I/σ(I)>	21.37	2.17
Completeness [%]	95.8	92.12
Redundancy	6.1	5.6
CC(1/2)	1.000	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG 4000, 0.1 M Tris/HCl pH 7.5, 0.1 M MgCl2, 0.4 M NaSCN, 7.9 mM beta-mercaptoethanol