6RZF

Galectin-3C in complex with ortho-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	36.271, 57.623, 62.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.006 - 1.016
R-factor	0.1371
Rwork	0.136
R-free	0.15860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zsl
RMSD bond length	0.011
RMSD bond angle	1.213
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]	31.010	1.053
High resolution limit [Å]	1.016	1.016
Rmerge	0.067	2.040
Rmeas	0.070	2.150
Rpim	0.020	0.674
Number of reflections	66460	6016
<I/σ(I)>	14.93
Completeness [%]	98.0
Redundancy	11.9

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