Table I.
Statistics of X-Ray Data Collection and Atomic Refinement
| SeMet | Native | |
|---|---|---|
| Space group | P41212 | P41212 |
| Unit cell a, b, c (Å) | 84.7, 84.7, 154.0 | 85.6, 85.6, 155.6 |
| Resolution range (Å) | 74.19–1.85 (1.89–1.85) | 60.52–1.49 (1.53–1.49) |
| Rmerge (%) | 7.3 (38.6) | 4.9 (46.1) |
| Total number of reflections | 45,018 (3283) | 89,761 (6920) |
| Redundancy | 21.2 (21.6) | 8.7 (8.2) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) |
| I/σ (I) | 37.3 (7.1) | 36.9 (4.0) |
| Number of residues/asymmetric unit | 413 | 418 |
| Number of protein atoms | 3237 | 3331 |
| Number of ligand atoms | 24 | 40 |
| Number of water atoms | 258 | 435 |
| Matthews' coefficient (Å3/Da) | 2.69 | 2.78 |
| R (%) | 17.4 (20.6) | 15.6 (21.3) |
| Rfree (%) | 19.0 (25.4) | 17.4 (27.0) |
| Test set size (%), selection | 5.0, random | 5.0, random |
| RMSD bond lengths (Å) | 0.034 | 0.015 |
| RMSD bond angles (°) | 2.052 | 1.486 |
| Ramachandran angles | ||
| Most favored (%) | 97.0 | 97.3 |
| Additionally allowed (%) | 3.0 | 2.7 |
| Generously allowed (%) | 0.0 | 0.0 |
| Disallowed (%) | 0.0 | 0.0 |
| Errat (44) overall quality factor (%) | 99.7 | 97.0 |
| Verify3D (45) residues with score >0.2 (%) | 84.4 | 91.4 |
| Average B factor for protein atoms (Å2) | 9.1 | 20.6 |
| Average B factor for ligand atoms (Å2) | 24.5 | 24.5 |
| Average B factor for water atoms (Å2) | 13.9 | 22.8 |
Numbers in parentheses refer to the outer shell of data.