Table 1.
Statistics of data collection and refinement of the crystal structures of SmChiA with various bound oligosaccharide lengths
| SmChiA-Slide-C6 (PDB ID: 5Z7M) | SmChiA-Slide-C5 (PDB ID: 5Z7N) | SmChiA-Slide-C4 (PDB ID: 5Z7O) | SmChiA-Slide-C3 (PDB ID: 5Z7P) | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | C2221 | C2221 | C2221 | C2221 |
| Cell dimensions | ||||
| a, b, c (Å) | 131.41, 200.73, 59.54 | 131.11, 200.36, 59.51 | 131.05, 200.10, 59.41 | 131.86, 199.80, 59.60 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 44.1–2.0 (2.12–2.0) | 44.1–1.7 (1.81–1.7) | 44.0–2.0 (2.12–2.0) | 44.2–2.0 (2.12–2.0) |
| Rsym or Rmerge | 9.3 (53.7) | 9.8 (73.1) | 7.2 (40.5) | 8.7 (44.8) |
| I /σI | 16.5 (3.7) | 12.7 (2.5) | 17.6 (4.4) | 17.5 (4.5) |
| Completeness (%) | 99.2 (98.3) | 98.8 (96.8) | 99.9 (99.3) | 99.9 (99.7) |
| Redundancy | 7.7 (7.6) | 7.7 (7.6) | 7.6 (7.5) | 7.6 (7.5) |
| Refinement | ||||
| Resolution (Å) | 2.0 | 1.7 | 2.0 | 2.0 |
| No. reflections | 135,242 | 250,646 | 146,556 | 149,277 |
| Rwork / Rfree | 15.2/18.4 | 17.4/19.7 | 16.6/19.7 | 15.5/18.8 |
| No. atoms | ||||
| Protein | 4267 | 4267 | 4267 | 4267 |
| Ligand/ion | 278 | 248 | 251 | 77 |
| Water | 741 | 676 | 551 | 862 |
| B-factors (Å2) | ||||
| Protein | 30.3 | 26.3 | 36.0 | 29.3 |
| Ligand/ion | 40.8 | 33.3 | 56.2 | 45.0 |
| Water | 45.1 | 39.1 | 48.4 | 45.4 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.010 | 0.006 | 0.005 | 0.016 |
| Bond angles (°) | 1.176 | 1.018 | 0.758 | 1.349 |