Table 1. Related to Figs 4–6.
X-ray data collection and refinement statistics for the S. Typhi PltB co-crystal structures.
| PltB WT with 9OAc-α2–3 glycan |
PltB WT with 4OAc-α2–3 glycan |
PltB WT with 9OAc-α2–6 glycan |
|
|---|---|---|---|
| PDB ID | 6TYN | 6TYO | 6TYQ |
| Glycan bound | 3 in BS1 2 in BS2 |
2 in BS1 3 in BS2 |
3 in BS1 |
| Date collected | 3/15/2019 | 3/15/2019 | 7/14/2019 |
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 68.67, 97.75, 101.45 | 68.58, 98.21, 104.60 | 69.75, 98.92, 99.63 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 40.00–2.33 (2.39–2.33) | 40.00–2.04 (2.09–2.04) | 99.63–1.88 (1.93–1.88) |
| Rsym or Rmerge | 9.7% (52.6%) | 7.1% (14.8%) | 12.7% (67.4%) |
| I / σI | 37.4 (4.6) | 27.79 (4.83) | 9.8 (1.3) |
| Completeness (%) | 99.6% (97.0%) | 99.8% (99.4%) | 98.5% (81.4%) |
| Redundancy | 4.4 (4.7) | 6.3 (5.3) | 6.1 (2.5) |
| Refinement | |||
| Resolution (Å) | 40.00–2.33 (2.39–2.33) | 40.00–2.04 (2.09–2.04) | 99.63–1.88 (1.93–1.88) |
| No. reflection | 27512 (2036) | 45598 (3219) | 55467 (3250) |
| Rwork / Rfree | 23.10% / 29.86% (27.55%/36.33%) | 16.07% / 19.76% (15.80%/20.80%) | 19.05% / 21.71% (28.13%/29.86%) |
| No. atoms | |||
| Protein | 4675 | 4430 | 4430 |
| Ligand/ion | 245 | 245 | 147 |
| Water | 36 | 398 | 177 |
| B-factors | |||
| Protein | 38.53 | 15.19 | 22.09 |
| Ligand/ion | 69.79 | 44.37 | 45.62 |
| Water | 41.74 | 22.55 | 25.91 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.009 | 0.008 | 0.007 |
| Bond angles (°) | 1.179 | 1.072 | 0.993 |
* Each dataset was collected from a single crystal.
* Values in parentheses are for highest-resolution shell.
BS, binding site.