6RZG

Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.929
Spacegroup name	P 21 21 21
Unit cell lengths	36.300, 57.988, 62.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.260 - 1.015
R-factor	0.14
Rwork	0.139
R-free	0.15500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zsl
RMSD bond length	0.012
RMSD bond angle	1.319
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.260	1.051
High resolution limit [Å]	1.015	1.015
Number of reflections	68826	6735
<I/σ(I)>	15.54
Completeness [%]	99.4
Redundancy	12.1
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% PEG 4000, 0.1 M Tris/HCl pH 7.5,, 0.4 M NaSCN, 7.9 mM beta-mercaptoethanol