9Q3H

GspB Siglec domain bound to sialyl T antigen linked to serine-FMOC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97951
Spacegroup name	P 1
Unit cell lengths	37.987, 38.111, 47.054
Unit cell angles	70.20, 68.01, 62.08

Refinement procedure

Resolution	23.100 - 1.890
R-factor	0.1851
Rwork	0.184
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.739
Data reduction software	HKL-2000 (1.20_4459)
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.100	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.184
Number of reflections	14353	2360
<I/σ(I)>	26.2
Completeness [%]	86.0	63.2
Redundancy	3.1
CC(1/2)	0.999	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1 uL protein (22 mg/ml preincubated in 10 mM sTa-Ser-FMOC) and 2 uL reservoir solution over 600 uL reservoir solution ( 0.2 M MgCl2, 0.1 M Tris-HCl, pH 8.5, 50% PEG 4000). Crystals were cryoprotected in 25% (v/v) glycerol and flash-cooled in liquid nitrogen. protein was in 18 mM Tris-HCl, pH 7.5, and 200 mM NaCl.