Table II.

Data Collection and Refinement Statistics

	2′F-3′SiaLacNAc1–4 soak	3′SiaLacNAc1–3 soak	2′F-3′SiaLacNAc1–3 soak
Crystal parameters
Space group	P43212	P43212	P43212
Cell dimensions (Å, Å)	66.36, 172.37	66.23, 172.19	66.33, 172.09
Data collection
Beamline	ESRF BM14	ESRF BM14	ESRF BM14
Wavelength (Å)	0.934	0.934	0.934
Resolution (Å)	29.68−2.00 (2.05−2.00)	27.75−2.00 (2.05−2.00)	29.66−2.00 (2.05−2.00)
Unique observations	23,882	23,609	23,986
Rsym	0.075 (0.246)	0.074 (0.2228)	0.076 (0.222)
〈I/σI〉	12.7 (4.6)	11.2 (4.7)	10.7 (5.6)
Completeness (%)	98.9 (98.8)	99.3 (100)	99.4 (100)
Redundancy	3.7 (3.7)	3.5 (3.6)	3.9 (3.9)
Refinement
Rwork/Rfree (%)	16.8/19.1	16.5/18.9	16.5/20.3
Number of protein residues	231	228	228
Number of carbohydrate residues	1 NeuAc, 1Gal, 5 Glycerol	1 NeuAc, 1Gal, 1 GlcNAc, 5 Glycerol	1 NeuAc, 1Gal, 1 GlcNAc, 5 Glycerol
Number of noncarbohydrate ligands	8 Acetates	8 Acetates	8 Acetates
Number of ions	1 Cl ion	1 Cl ion	1 Cl ion
Number of water molecules	174	189	191
rmsd stereochemistry
Bond lengths (Å)	1.4	1.4	1.4
Bond angles (°)	0.014	0.013	0.014
Ramachandran analysis (%)
Residues in most favored regions	89	91.3	91.3
Residues in additionally allowed regions	11	8.2	8.2
Residues in generously allowed regions	0.5	0.5	0.5
Residues in disallowed regions	0	0	0

Numbers in parentheses refer to the outermost resolution shell.

R_sym = ∑ |I − 〈I〉|/∑I where I is the integrated intensity of a given reflection and 〈I〉 is the mean intensity of multiple corresponding symmetry-related reflections.

R_work = ∑ ||F_o| − |F_c||/∑ F_o where F_o and F_c are the observed and calculated structure factors, respectively.

R_free = R_work calculated using ∼ 10% random data excluded from the refinement.

rmsd stereochemistry is the deviation from ideal values.

Ramachandran analysis was carried out using PROCHECK.²²