31ML

Crystal structure of the complex of galectin-8N-Methyl 2,6-anhydro-3-deoxy-3-S-(b-D-galactopyranosyl)-3-thio-D-glycero-L-altro-heptonate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	53.699, 61.800, 85.101
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.500
R-factor	0.1936
Rwork	0.192
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (2.1_6048)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.410	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.164	0.599
Number of reflections	42942	1230
<I/σ(I)>	5.9	0.9
Completeness [%]	93.3	55.8
Redundancy	4.6	1.8
CC(1/2)	0.977	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	289	galectin-8N at 10mg/mL in PBS buffer was mixed 1:1 with reservoir containing 0.1 M Tris/NaOAc (pH 5.6), 20% (v/v) 2-propanol, 20% PEG 4000.