9S88

Amuc0121_S1_15 in complex with O6 sulfated Lewis A antigen (6'S-LeA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-01
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	135.040, 64.150, 151.360
Unit cell angles	90.00, 104.88, 90.00

Refinement procedure

Resolution	57.856 - 1.920
Rwork	0.208
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.558
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.750	1.950
High resolution limit [Å]	1.920	1.920
Number of reflections	1313104	56063
<I/σ(I)>	9.3
Completeness [%]	99.4
Redundancy	6.8
CC(1/2)	0.991	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus B1: 30 % Precipitant mix 1 (40% v/v PEG 500 MME; 20 % w/v PEG 20000) 0.1 M Buffer system 1 pH 6.5 (Imidazole; MES monohydrate acid) 0.09 M Halogens (0.3M Sodium fluoride; 0.3M Sodium bromide; 0.3M Sodium iodide) 36 mgml Amuc0121_C78S ,Co-crystallised with 1 mM 6S-LeA and soaked with ~5 mM ~72h