TABLE 2.
Data collection and refinement statistics
Standard definitions were used for parameters (61). Entries in parentheses report data for the limiting resolution shell. All observations with I ≥ −3σI were merged and included in the calculation of Rsym, and all resulting structure factors were used in refinement. Data collection and refinement statistics come from SCALEPACK (33) and CNS (36), respectively.
| SeMet | Unlabeled | |
|---|---|---|
| Crystal parameters | ||
| Space group | I222 | C2 |
| Cell dimensions | ||
| a, b, c (Å) | 68.3, 81.7, 144.7 | 150.2, 73.3, 149.8 |
| α, β, γ, (°) | 90, 90, 90 | 90, 112.7, 90 |
| Matthews coefficient (Å3/Da) | 2.7 | 2.5 |
| Data quality | ||
| Wavelength (Å) | 0.97885 | 0.97912 |
| Resolution (Å) | 40-3.2 | 40-3.0 |
| Rsym (%) | 15.4 (43.7) | 8.2 (30.4) |
| No. of observations | 94,671 | 105,161 |
| No. of reflections | 12,770 | 29,876 |
| No. of reflections in Rfree set | 1,210 | 2,904 |
| Mean redundancy | 7.4 (6.4) | 3.5 (3.4) |
| Completeness, overall (%) | 99.9 (99.6) | 99.5 (98.6) |
| Mean I/σI | 14.3 (3.7) | 16.4 (3.7) |
| Refinement residuals | ||
| Rfree (%) | 28.3 | 27.7 |
| Rwork (%) | 21.7 | 22.0 |
| Model quality | ||
| r.m.s.d. bond lengths (Å) | 0.009 | 0.009 |
| r.m.s.d. bond angles (°) | 1.1 | 1.2 |
| Ramachandran plot | ||
| Favored (%) | 81.7 | 84.3 |
| Allowed (%) | 17.9 | 15.2 |
| Generously allowed (%) | 0.4 | 0.6 |
| Disallowed (%) | 0 | 0 |
| Mean B-factors (Å2) | ||
| Protein | 44.2 | 48.7 |
| Metals | 35.0 | 39.5 |
| Ligand | 48.9 | 49.7 |
| Model contents | ||
| Protomers in asymmetric unit | 1 | 4 |
| Protein residues | 18–156, 174–181, 192–306, 309–360 | A: 28–157, 174–180, 199–363; B: 28–158, 174–183, 189–304, 308–362; C: 28–158, 174–181, 100–306, 309–356; D: 28–159, 173–181, 200–360 |
| Ligands | 1 | 4 |
| No. of atoms | ||
| Protein | 2,413 | 9,613 |
| Metal ion | 2 | 8 |
| Ligands | 10 | 40 |
| Water molecules | 0 | 100 |
| Protein Data Bank code | 3THP | 3THT |