Table 1.

Crystallographic Data Processing and Refinement Statistics

Variable	LLYlec	LLYlec-Fucose	LLYlec-Ley	LLYlec-Leb
Data collection
Wavelength (Å)	0.95	1.54	1.54	1.54
Temperature (K)	100	100	100	100
Maximum resolution (Å)	1.9	1.9	2.0	2.2
Space group	P43212	P43212	P43212	P43212
Unit cell dimensions (Å)	67.2, 67.2, 98.4	67.0, 67.0, 97.8	67.1, 67.1, 98.6	67.0, 67.0, 97.7
No. of observations	268,267	154,987	184,195	134,919
No. of unique reflections	16,856	18,008	15,622	11,851
Redundancy	15.9	8.6	11.8	11.4
Data completeness (%)	91.5 (72.3)	98.6 (87.7)	99.8 (99.8)	99.7 (99.7)
I/σI	28.0 (4.1)	9.6 (4.0)	9.7 (4.1)	14.0 (6.9)
Rmerge (%)a	9.1 (55.6)	12.4 (42.9)	14.3 (49.2)	9.6 (27.0)
Refinement
Nonhydrogen atoms
Protein	1,112	1,114	1,115	1,100
Water	164	144	121	135
Ni2+	1	1	1	1
Ca2+	1	1	1	1
Ligands	6	11	46	46
Resolution (Å)	1.9	1.9	2.0	2.2
Rwork (%)b	17.5	19.9	19.3	20.2
Rfree (%)c	20.6	24.7	23.4	23.7
Rms deviations from ideal geometry
Bond lengths (Å)	0.015	0.017	0.018	0.017
Bond angles (degrees)	1.5	1.4	1.6	1.5
Bonded Bs	1.7	1.7	2.0	1.6
Mean B (Å2)
Main chain	23.5	22.3	20.5	17.8
Side chain	25.7	23.7	22.2	19.6
Water	34.5	30.1	27.3	25.5
Residues in most favored regions of the Ramachandran plot (%)	89.1	85.4	86.0	85.9
Residues in the disallowed regions of the Ramachandran plot (%)	0	0	0	0

The values in parentheses are for the highest resolution bin (approximately 0.1 Å width).

^aR_merge = Σ_hklΣ_i|I_i − < I > |/| < I > |, where I_i is the intensity for the ith measurement of a symmetry-related reflection with indices h,k,l.

^bR_work = Σ||F_obs| − |F_calc||/Σ|F_obs|, where F_obs and F_calc are the observed and calculated structure factor amplitudes, respectively.

^cR_free was calculated with 5% of the diffraction data that were selected randomly and not used throughout refinement.