31NP

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

This is a non-PDB format compatible entry.

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	2022-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	I 1 2 1
Unit cell lengths	61.482, 40.201, 69.761
Unit cell angles	90.00, 115.08, 90.00

Refinement procedure

Resolution	27.840 - 1.780
R-factor	0.1863
Rwork	0.185
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.819
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]	62.000	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.077	0.803
Number of reflections	14804	832
<I/σ(I)>	11.5	2.3
Completeness [%]	99.0	99
Redundancy	6.8	6.8
CC(1/2)	0.998	0.797

Crystallization Conditions

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