Table I.
Data Collection, Phasing, and Refinement Statistics of CmeC
| Data set | CmeC | SeMet-CmeC (peak) |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.98 | 0.98 |
| Space group | C2221 | C2221 |
| Resolution (Å) | 50–2.37 | 50–3.10 |
| (2.46–2.37) | (3.21–3.10) | |
| Cell constants (Å) | ||
| a | 92.38 | 91.95 |
| b | 147.35 | 147.20 |
| c | 420.43 | 419.13 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Molecules in ASU | 3 | 3 |
| Redundancy | 3.3 (3.0) | 3.0 (3.0) |
| Total reflections | 2911,371 | 1203,938 |
| Unique reflections | 112,815 | 51,984 |
| Completeness (%) | 97.7 (93.6) | 90.7 (83.4) |
| Rsym (%) | 10.9 (42.8) | 10.5 (44.9) |
| I / σ(I) | 12.8 (1.3) | 12.9 (2.3) |
| Phasing | ||
| Number of sites | 15 | |
| Figure of merit (acentric/centric) | 0.75/0.62 | |
| Refinement | ||
| Resolution (Å) | 50–2.37 | |
| Rwork | 20.97 | |
| Rfree | 24.32 | |
| rms deviation from ideal | ||
| Bond lengths (Å) | 0.002 | |
| Bond angles (°) | 0.492 | |
| Ramachandran plot | ||
| Most favored (%) | 95.7 | |
| Additional allowed (%) | 4.3 | |
| Generously allowed (%) | 0 | |
| Disallowed (%) | 0 | |