Table 2.

Data collection and refinement statistics

	PelXC232S + UDP-GlcNAca	PelXC232S/Y146F/S121A + UDP-GlcNAc	PelXC232S/Y146F/S121A + UDP-GalNAc
Data Collection
Wavelength (Å)	1.075	1.075	1.075
Space group	P21212	P21212	P21212
Cell dimensions
a, b, c (Å)	123.0, 75.5, 79.2	124.2, 75.5, 79.3	123.6, 75.3, 79.3
α, β, γ (°)	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Resolution (Å)	50.00 – 2.1 (2.18-2.10)	50.00 - 2.1 (2.18-2.10)	50.00 -2.1 (2.18-2.10)
Total no. of reflections	676002	598870	589555
Total no. of unique reflections	43495	43637	44099
Rmerge (%)b	8.0 (58.0)	12.2 (72.2)	10.6 (78.7)
I/σI	38.8 (5.3)	23.6 (3.6)	26.5 (3.1)
Completeness (%)	100.0 (100.0)	100.0 (100.0)	99.5 (98.6)
Redundancy	11.4 (14.6)c	7.6 (12.5)	7.6 (12.2)
Refinement
Rwork/Rfree (%)d	16.7/19.7	15.6/19.5	15.6/19.5
Average B-factors (Å2)
Protein	41.29	31.23	35.80
NAD	32.25	21.64	25.42
UDP-sugar	40.82	33.13	33.19
Water	41.52	37.69	40.39
r.m.s. deviations
Bond lengths (Å)	0.006	0.006	0.006
Bond angles (°)	0.881	0.863	0.897
Ramachandran plot (%)e
Total favored	97.87	97.55	97.71
Total allowed	2.13	2.45	2.13
Coordinate error (Å)f	0.21	0.2	0.22
PDB code	6WJB	6WJ9	6WJA

^a Although this structure was crystallized with UDP-GlcNAc, density for the sugar was not visible and therefore only UDP was modeled and refined.

^b R_merge = Σ Σ |I(k) − |/Σ I(k), where I(k) and represent the diffraction intensity values of the individual measurements and the corresponding mean values. The summation is over all unique measurements.

^c Values in parentheses correspond to the highest resolution shell.

^d R_work = Σ ‖F_obs| − k|F_calc‖/|F_obs|, where F_obs and F_calc are the observed and calculated structure factors, respectively. R_free is the sum extended over a subset of reflections (5%) excluded from all stages of the refinement.

^e As calculated using MOLPROBITY (54).

^f Maximum-Likelihood Based Coordinate Error, as determined by PHENIX (52).