Table 1.
| Crystal Form | I (anomalous) | II (anomalous) | III | IV |
|---|---|---|---|---|
| Data collection | ||||
| Wavelength | 0.979 Å | 0.979 Å | 1.54 Å | 1.54 Å |
| Cofactors/Substrate | Fe/α-KG/ent-1PL | Fe/α-KG | Fe/OGA | Fe/OGA/ent-1PL |
| Space Group | P21 | P21 | P21 | P21212 |
| Cell Dimensions (Å) | 43.5 × 70.1 × 48.7, β = 92.5° | 42.8 × 70.9 × 48.8, β = 98.2 | 45.8 × 70.6 × 48.0, β = 113.2° | 70.0 × 89.4 × 48.8 |
| Resolution range (Å) | 30−1.35 | 30−1.31 | 30−1.7 | 30−1.65 |
| Number of observations | 399,254 | 167,268 | 77,055 | 81,386 |
| Rmerge (%)a | 5.2 (44.6) | 5.8 (35.4) | 7.6 (52.4) | 3.1 (21.9) |
| I/σ(I) | 21.9 (2.8) | 11.0 (1.7) | 12.3 (1.8) | 25.0 (3.9) |
| Redundancy | 3.2 (3.1) | 1.5 (1.4) | 2.5 (2.4) | 2.2 (2.0) |
| Refinement | ||||
| Number of reflections | 60,549 | 61,369 | 28,959 | 34,334 |
| Completeness (%) | 99.5 (99.5) | 93.4 (97.2) | 98.3 (96.6) | 96.3 (95.0) |
| R factor (%)b | 17.2 (21.6) | 17.8 (24.4) | 17.4 (30.1)) | 18.2 (27.8) |
| Free R factor (%) | 19.6 (24.9) | 20.2 (26.2) | 21.7 (37.9) | 20.9 (34.3) |
| rmsd in bond lengths (Å) | 0.008 | 0.007 | 0.010 | 0.009 |
| rmsd in bond angles (°) | 1.2 | 1.2 | 1.2 | 1.2 |
| Average B for protein atoms (Å2) | 9.8 | 8.6 | 14.8 | 16.9 |
| Average B for ligand atoms (Å2) | 8.1 | 7.0 | 11.7 | 25.9 |
| Average B for solvent atoms (Å2) | 36.2 | 32.2 | 31.4 | 38.4 |
| Ramachandran Plot most favored region (%) | 92.4 | 91.7 | 92.1 | 90.6 |
| Allowed (%) | 7.6 | 8.3 | 7.9 | 9.4 |
a
. The numbers in parenthesis are for the highest resolution shell.
b