Table 2. Refinement statistics.
| CGB | ||||
|---|---|---|---|---|
| High resolution | With Gal | With GalNAc | CMB | |
| PDB code | 4ak4 | 4akb | 4akc | 4akd |
| Space group | P21 | P21212 | P21212 | P212121 |
| Unit-cell parameters (Å, °) | a = 76.17, b = 121.73, c = 77.74, β = 90.61 | a = 76.29, b = 121.03, c = 77.64 | a = 76.29, b = 121.67, c = 77.56 | a = 76.89, b = 86.22, c = 95.37 |
| Resolution (Å) | 76.25–1.65 | 65.37–1.95 | 64.63–2.30 | 47.69–2.10 |
| No. of protein residues | 1191 | 595 | 593 | 603 |
| No. of protein atoms | 9339 | 4609 | 4594 | 4537 |
| No. of water molecules | 972 | 267 | 51 | 277 |
| Ligands | PEG 600 | Gal, PEG 600 | GalNac | Cd2+ |
| R work † (%) | 16.48 | 17.13 | 19.82 | 19.34 |
| R free ‡ (%) | 18.98 | 19.24 | 24.59 | 23.57 |
| R.m.s.d., bond lengths (Å) | 0.01 | 0.01 | 0.01 | 0.01 |
| R.m.s.d., angles (°) | 1.01 | 1.06 | 1.15 | 1.19 |
| Wilson B (Å2) | 20.0§ | 25.60 | 44.70 | 26.30¶ |
| Average isotropic thermal parameters (Å2) | ||||
| Main chain | 22.43 | 32.63 | 41.25 | 46.38 (36.15)†† |
| Side chains | 30.40 | 39.64 | 46.44 | 52.73 (42.28)†† |
| Water molecules | 37.38 | 42.48 | 40.18 | 43.57 |
| Ligands | 39.04 | 44.29, 44.78‡‡ | 66.96 | 94.14, 70.30‡‡ |
| Ramachandran allowed regions (%) | 100 | 100 | 100 | 98.63 |
| MolProbity clash score | 3.59 (98th percentile) | 4.44 (98th percentile) | 7.12 (98th percentile) | 7.59 (94th percentile) |
†
R
work is defined as 
.
‡
R free is calculated as R work, using 5% of the data excluded from refinement.
§
Published elsewhere (Gabrielsen et al., 2009 ▶).
¶
Published elsewhere (Gabrielsen et al., 2010 ▶).
††
Average B factors for chains A, B and D.
‡‡
Values represent the averaged B factors of the ligands.