Table 1. Data collection and refinement statistics.
| ATCase without CP | ATCase with CP | |
|---|---|---|
| Data collection | ||
| Space group | P321 | P321 |
| Cell dimensions | ||
| a, b, c, Å | 120.56, 120.56, 142.42 | 121.44, 121.44, 142.55 |
| α, β, γ, ° | 90, 90, 120 | 90, 90, 120 |
| Resolution, Å | 30-2.0 (2.07-2.00) | 50-2.50 (2.59-2.50) |
| Rmerge,* % | 6.3 (44.4) | 6.8 (44.7) |
| Average, l/σ | 14.7 (3.8) | 36.7 (3.8) |
| Completeness, % | 99.5 (99.0) | 99.9 (99.0) |
| Total reflections | 435,580 | 381,778 |
| Unique reflections | 80,778 | 42,642 |
| Redundancy | 5.35 (5.23) | 9.0 (8.1) |
| Refinement | ||
| Resolution, Å | 30-2.15 | 50-2.50 |
| σ cutoff | 0 | 0 |
| Reflections | 74,750 | 40,371 |
| R factor/Rfree | 0.205/0.252 | 0.197/0.251 |
| rms deviations | ||
| Bonds, Å | 0.012 | 0.006 |
| Angles, ° | 1.58 | 1.40 |
| Dihedrals, ° | 23.8 | 23.8 |
| Total number waters | 590 | 381 |
| Average temperature factors | ||
| Catalytic chain | ||
| CP domain, Å2 | 35.3 | 39.8 |
| Asp domain, Å2 | 38.6 | 49.6 |
| Regulatory chain | ||
| AL domain, Å2† | 71.4 | 79.3 |
| Zn domain, Å2 | 46.4 | 52.1 |
Values in parentheses are for the highest-resolution shell.
*
Rmerge= Σhkl Σi|Ii(hkl) — 〈I(hkl)〉|/Σkhl ΣiIhkl.
†
First 10 residues omitted from calculation.