Table 2.

X-ray data collection and refinement statistics for VhCBP variants in complex with (GlcNAc)_2–4

VhCBP variant	WT	WT	W363A	N409A	F411A	F437A	W513A
Ligand	(GlcNAc)3	(GlcNAc)4	(GlcNAc)2	(GlcNAc)2	(GlcNAc)2	(GlcNAc)2	(GlcNAc)2
PDB code	6LZQ	7EBI	7EBM	6LZT	6LZU	6LZV	6LZW
Data collection
Space group	P1211	P1211	P1211	P1211	P1211	P1211	P1211
Molecule/asymmetric unit	1	1	1	1	1	1	1
Unit-cell parameters
a, b, c (Å)	61.8, 56.8, 81.9	61.9, 57.1, 82.1	58.6, 56.0, 80.3	59.5, 56.4, 80.9	62.3, 57.2, 82.0	59.5, 57.0, 85.2	61.7, 57.1, 81.5
α, β, γ (°)	90.0, 99.4, 90.0	90.0, 99.5, 90.0	90.0, 101.8, 90.0	90.0, 101.0, 90.00	90.0, 100.5, 90.0	90.0, 101.4, 90.0	90.0, 101.7, 90.0
Wavelength (Å)	0.99984
Resolution range (Å)	50.0–1.80 (1.83–1.80)	50.0–1.50 (1.53–1.50)	50.0–2.00 (2.03–2.00)	50.0–1.85 (1.88–1.85)	50.0–1.90 (1.93–1.90)	20.0–2.20 (2.24–2.20)	50.0–1.90 (1.93–1.90)
Completeness (%)	92.2 (85.5)	97.8 (95.7)	99.9 (100.0)	99.8 (100.0)	98.2 (91.8)	99.6 (95.2)	95.0 (91.7)
Rmerge	0.128 (1.114)	0.065 (0.396)	0.184 (1.863)	0.112 (0.687)	0.105 (0.552)	0.066 (0.593)	0.105 (0.757)
Rpim	0.085 (0.765)	0.040 (0.312)	0.075 (0.796)	0.067 (0.423)	0.068(0.444)	0.040 (0.376)	0.075 (0.630)
Multiplicity	3.2 (2.9)	3.4 (2.3)	6.9 (5.8)	3.7 (3.6)	3.2 (2.1)	3.7 (3.3)	2.9 (2.5)
I/σ(I)	8.8 (0.8)	20.0 (2.6)	20.4 (2.1)	27.0 (1.9)	10.8 (1.4)	18.5 (1.8)	9.8 (4.2)
Refinement
Resolution range (Å)	36.5–1.80	24.5–1.50	23.7–1.90	23.6–1.85	24.1–1.90	19.9–2.20	26.9–1.90
No. of reflections used	43,328	87,087	38,780	44,261	40,989	26,982	38,988
Rwork/Rfree	0.164/0.206	0.174/0.192	0.183/0.249	0.236/0.296	0.186/0.234	0.171/0.225	0.221/0.289
No. of atoms
Protein	4301	4338	4250	4289	4158	4301	4156
Ligand	118	81	32	29	41	33	33
Ion	8	8	4	2	4	6	3
Water	337	308	261	135	256	133	134
RMSD
Bonds (Å)	0.007	0.006	0.008	0.008	0.008	0.009	0.008
Angles (°)	1.052	1.067	1.073	1.115	1.037	1.162	1.134
Ramachandran plot
Favored (%)	96.5	97.8	96.8	95.3	96.2	94.04	93.5
Allowed (%)	3.2	2.2	3.0	4.5	3.4	5.59	5.6
Disallowed (%)	0.4	0.0	0.2	0.2	0.4	0.37	1.0