TABLE 2.

Data collection and refinement statistics of BambL complexed with different glycans

r.m.s.d., root mean square deviation; DPI, Cruickshank's dispersion precision indicator; PDB, Protein Data Bank.

Data collection
Ligand	FucLac	B-tetra	H-type 1	H-type 2
Beamline	BM30 A	BM30 A	ID14 EH4	ID14-1
Wavelength (Å)	0.9797	0.9797	1.1399	0.933
Space group	P212121	P212121	P21	P21
Cell dimensions
a, b, c (Å)	45.11, 47.25, 98.33	47.98, 49.14, 102.71	34.64, 47.57, 72.94	35.74, 47.7, 74.60
α, β, γ (°)	90, 90.0, 90	90, 90, 90	90, 103.2, 90	90, 100.8, 90
Resolution (outer shell) (Å)	49.16-1.60 (1.69-1.60)	44.33-1.75 (1.84-1.75)	39.42-1.60 (1.69-1.60)	29.07-1.68 (1.77-1.68)
Measured/Unique reflections	255,601/2,6647	152,409/24,165	81,127/2,9207	21,2606/27,476
Average multiplicity (outer shell)	3.7 (2.6)	3.3 (2.4)	2.8 (2.5)	3.5 (2.8)
Rmerge (outer shell)	0.031 (0.055)	0.053 (0.354)	0.068 (0.183)	0.038 (0.387)
Completeness (%) (outer shell)	93.7 (70.5)	96.0 (79.9)	95.3 (78.9)	96.9 (81.2)
Average I/σI (outer shell)	16.6 (13.2)	9 (2.1)	7.1 (2.5)	11.3 (1.9)
Wilson B	10.2	21.3	17.2	21.3
Refinement
Rcryst/Rfree	14.3/18.8	20.8/26.6	16.0/20.2	21.1/27.1
r.m.s.d. bonds (Å)	0.015	0.016	0.015	0.016
r.m.s.d. angles (°)	1.537	1.623	1.681	1.875
r.m.s.d. chiral (Å3)	0.096	0.110	0.105	0.122
Protein atomsa	676/692/669	661/664/669	667/675/673	665/661/667
Bfac (Å2)	8.9/8.1/9.2	28.5/25.9/19.2	17.8/18.4/15.4	19.1/26.6/27.5
Water moleculesa	153/132/114	68/68/81	95/89/76	106/58/44
Bfac (Å2)	19.3/ 17.5/19.7	30.3/31.7/30.1	29.0/30.9/29.3	29.3/ 31.8/32.0
Ligand atomsa	11	33/55/55	58/72/86	72/47/72
Bfac (Å2)	11.3	30.8/30.4/21.2	21.5/26.8/19.7	26.9/34.3/34.2
DPI (Å)	0.094	0.148	0.096	0.136
PDB code	3ZW0	3ZWE	3ZW2	3ZZV

^a For chains A/B/C.