Table 1.
Data collection and model refinement statistics.
| PDB ID | A3B/Propandiol | A3B/Ethlene glycol |
|---|---|---|
| 5SXG | 5SXH | |
| Data Collection | ||
| Resolution range (Å) | 34.28–1.93 (2.00–1.93) | 42.21–1.78 (1.84–1.78) |
| Space group | P21 | P21 |
| Unit cell | ||
| a, b, c (Å) | 44.35, 50.7, 76.78 | 44.31, 50.9, 77.22 |
| α, β, γ (°) | 90, 102.86, 90 | 90, 102.00, 90 |
| Total reflections | 81888 (8087) | 120529 (11866) |
| Unique reflections | 24909 (2477) | 32024 (3182) |
| Multiplicity | 3.3 (3.3) | 3.8 (3.8) |
| Completeness (%) | 99.24 (99.16) | 98.87 (99.13) |
| I/σ(I) | 10.3 (1.4) | 8.8 (1.1) |
| R-merge (%) | 13.52 (101.2) | 12.24 (125.0) |
| R-meas (%) | 16.27 (121.1) | 14.27 (145.7) |
| R-p.i.m. (%) | 8.93 (65.6) | 7.22 (73.6) |
| CC1/2 | 0.991 (0.547) | 0.996 (0.412) |
| Refinement | ||
| Reflections | 24908 (2477) | 32099 (3179) |
| Reflections (R-free) | 1206 (133) | 1336 (135) |
| R-work (%) | 17.70 (33.68) | 19.30 (39.02) |
| R-free (%) | 21.00 (33.18) | 22.20 (43.25) |
| No. non-hydrogen atom | 3202 | 3130 |
| macromolecules | 2884 | 2909 |
| ligands | 37 | 14 |
| solvent | 281 | 207 |
| Protein residues | 345 | 347 |
| r.m.s.d | ||
| Bond lengths (Å) | 0.005 | 0.004 |
| Bond angles (°) | 1.06 | 0.98 |
| Ramachandran plot | ||
| Favored (%) | 98.22 | 98.82 |
| Allowed (%) | 1.78 | 1.18 |
| Outliers (%) | 0.00 | 0.00 |
| Average B-factor | 30.64 | 29.13 |
| Macromolecules | 30.03 | 28.55 |
| Ligands | 47.57 | 52.44 |
| Solvent | 34.73 | 35.64 |
Statistics for the highest-resolution shell are shown in parentheses.