Table 2. Data collection, processing and structural refinement statistics for Gal-3 CRD complexed with ligands.
| Crystal | G3C-lactose | G3C-TF | G3C-TFN | G3C-GM1 |
| PDB code | 3AYE | 3AYA | 3AYD | 3AYC |
| Data collection | ||||
| Wavelength (Å) | 1.5418 | 1.5418 | 0.9793 | 0.9793 |
| Space group | P1 | P1 | P3221 | P1 |
| Unit cell parameters | ||||
| a, b, c (Å) | 32.64, 51.67, 60.10 | 32.72, 51.33, 59.77 | 50.73, 50.73, 106.78 | 32.54, 51.64, 59.67 |
| α, β, γ (°) | 64.37, 86.25, 80.47 | 64.70, 85.33, 80.33 | 90, 90, 120 | 64.44, 85.23, 81.04 |
| Resolution (Å) | 32.19-2.00 (2.11-2.00) | 32.25-2.00 (2.11-2.00) | 40.62-1.90 (2.00-1.90) | 29.28-1.80 (1.90-1.80) |
| Subunits/asymmetric unit | 2 | 2 | 1 | 2 |
| Unique reflections | 22,109 | 21,917 | 13,046 | 31,267 |
| Completeness (%) | 93.8 (91.1) | 93.6 (90.9) | 99.4 (98.8) | 97.5 (96.3) |
| Redundancy | 2.0 (2.0) | 3.9 (3.9) | 9.7 (5.7) | 3.4 (3.4) |
| Mean I/σ (I) | 12.7 (7.4) | 21.7 (13.7) | 29.4 (15.4) | 10.9 (6.8) |
| Rmerg (%) | 2.9 (5.8) | 4.2 (6.7) | 5.8 (7.6) | 8.3 (13.7) |
| Refinement | ||||
| R-factor | 17.5 | 19.9 | 18.2 | 17.0 |
| Rfree-factor | 21.0 | 23.8 | 21.7 | 20.1 |
| Average B-factor for overall, water, ligand (Å2) | 24.1, 36.7, 31.7 | 21.6, 36.8, 36.1 | 23.9, 38.5, 20.8 | 17.2, 30.7, 19.9 |
| Protein atoms | 2172 | 2172 | 1086 | 2172 |
| Water molecules | 358 | 424 | 245 | 456 |
| Atoms of ligands | 46 | 66 | 70 | 74 |
| RMSDs from ideal model | ||||
| Bond (Å) | 0.006 | 0.024 | 0.007 | 0.008 |
| Angles (°) | 1.5 | 1.7 | 1.5 | 1.8 |
| Ramachandran plots | ||||
| Most favored regions (%) | 84.1 | 81.5 | 84.5 | 84.1 |
| Allowed regions (%) | 15.9 | 18.5 | 15.5 | 15.9 |
| Disallowed regions (%) | 0 | 0 | 0 | 0 |
Values in parentheses are for the highest resolution shell.