6RHM

Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.652
Spacegroup name	P 21 21 21
Unit cell lengths	37.289, 58.019, 63.812
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.910 - 1.596
R-factor	0.1793
Rwork	0.179
R-free	0.19000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zsl
RMSD bond length	0.006
RMSD bond angle	0.974
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]	31.910	1.653
High resolution limit [Å]	1.596	1.596
Rmerge	0.164	0.983
Number of reflections	19001	1853
<I/σ(I)>	6.65
Completeness [%]	99.7	98.61
Redundancy	8.7	7.7
CC(1/2)		0.438

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