Table 3. X-ray data collection and model refinement statistics for CBM32-5.
| Data collection statistics | CBM32-5galactose | CBM32-5galNAc | CBM32-5TnAg | CBM32-5galNac-β-1,3-gal |
| Wavelength | 1.5418 | 1.5418 | 1.5418 | 1.5418 |
| Beamline | MM-002 | MM-002 | MM-002 | MM-002 |
| Space group | C2 | C2 | P212121 | P212121 |
| Resolution | 20.00-1.55 (1.59-1.55) | 30.00-1.90 (1.95-1.90) | 20.00-1.70 (1.74-1.70) | 20.00-1.75 (1.80-1.75) |
| Cell dimensionα, β, γ (Å) | 65.27, 38.32, 53.8890.00 90.64 90.00 | 65.82, 37.27, 57.4190.00,103.51,90.00 | 31.80, 59.26, 67.4390.00, 90.00, 90.00 | 33.80, 56.31, 70.6690.00, 90.00, 90.00 |
| Rmerge | 0.061 (0.0244) | 0.067 (0.323) | 0.059 (0.314) | 0.064 (0.378) |
| Completeness (%) | 99.6 (99.5) | 99.3 (97.8) | 97.5 (95.2) | 97.9 (98.0) |
| <I/σI> | 13.0 (2.1) | 11.6 (3.9) | 12.0 (3.5) | 10.7 (3.2) |
| Redundancy | 3.1 (2.5) | 6.1 (6.0) | 4.3 (3.8) | 4.4 (4.1) |
| Total reflections | 66379 | 66214 | 61394 | 63956 |
| Unique reflections | 21421 | 10778 | 14287 | 14448 |
| Refinement statistics | ||||
| R (%) | 18.6 | 20.4 | 18.8 | 19.9 |
| Rfree (%) | 22.4 | 26.5 | 22.2 | 24.6 |
| RMSD | ||||
| Bond lengths (Å) | 0.013 | 0.014 | 0.012 | 0.015 |
| Bond angles (°) | 1.415 | 1.380 | 1.801 | 1.716 |
| Average B-factors (Å2) | ||||
| Protein Chain | 13.6 | 28.3 | 16.4 | 24.5 |
| Water molecules | 28.7 | 35.5 | 31.4 | 33.9 |
| Ligand molecules | 15.3 | 29.0 | 17.6 | 58.5 |
| Number of atoms | ||||
| Protein atoms Chain A | 1081 | 1076 | 1077 | 1063 |
| Water molecules | 273 | 141 | 227 | 155 |
| Ligand molecules | 12 | 15 | 21 | 26 |
| Ramachandran statistics | ||||
| Most favored (%) | 97.9 | 96.5 | 96.4 | 99.3 |
| Additional allowed (%) | 1.4 | 3.5 | 3.6 | 0.7 |
| Disallowed (%) | 0.7 | 0 | 0 | 0 |