Table 1. X-ray data and refinement statistics.
Values in parentheses are for the high-resolution outer shell.
| AfβG | AoβG | |
|---|---|---|
| Space group | P212121 | P212121 |
| Unit-cell parameters (Å) | a = 88.5, b = 129.7, c = 217.7 | a = 139.0, b = 141.5, c = 193.3 |
| Data processing | ||
| Resolution range (Å) | 111–1.95 (2.0–1.95) | 114–1.95 (2.0–1.95) |
| R merge | 0.076 (0.44) | 0.140 (0.84) |
| R p.i.m. | 0.070 (0.421) | 0.076 (0.584) |
| CC1/2 | 0.991 (0.687) | 0.995 (0.773) |
| 〈I〉/〈σ(I)〉 | 8.3 (2.2) | 17.1 (1.9) |
| Completeness (%) | 96.8 (91.9) | 97.8 (94.8) |
| Multiplicity | 2.9 (2.6) | 6.7 (4.9) |
| Model refinement | ||
| No. of reflections used | 167784 | 256551 |
| No. of reflections in R free set | 11645 | 13558 |
| R cryst/R free | 0.15/0.17 | 0.22/0.25 |
| No. of protein protomers | 2 | 4 |
| No. of protein atoms | 13089 | 25943 |
| No. of sugar atoms | 1122 | 1948 |
| No. of sugar monomers | 91 | 157 |
| No. of ligand atoms | 191 (156 EDO†, 35 IMD‡) | 48 (35 PEG§, 4 Cl−, 4 Mg2+, 5 PO4 3−) |
| No. of water molecules | 1527 | 2117 |
| R.m.s.d., bonds (Å) | 0.019 | 0.014 |
| R.m.s.d., angles (°) | 1.880 | 1.632 |
| Mean B values (Å2) | ||
| Protein | 21 | 30 |
| Sugar | 38 | 42 |
| Ligand | 42 | 43 |
| Water | 32 | 33 |
| Ramachandran plot¶ (%) | ||
| Favoured | 97.7 | 96.9 |
| Allowed | 2.3 | 3.1 |
| Disallowed | 0.0 | 0.0 |
| Pyranose conformations (total/percentage) | ||
| Lowest energy conformation | 91/100 | 157/100 |
| Higher energy conformations | 0.0/0 | 0.0/0 |
| PDB code | 5fji | 5fjj |
†
Ethylene glycol.
‡
Imidazole.
§
Polyethylene glycol.
¶
Calculated using RAMPAGE in CCP4.