TABLE 3.
Crystallographic data collection and refinement statistics
| MmFadD32-AMPC12 | MsFadD32-AMPC20 | |||
|---|---|---|---|---|
| PDB code 5EY9 | PDB code 5EY8 | |||
| Data collection | ||||
| Beam line | ID14-1 | ID23-2 | ||
| Space group | P212121 | P4 | ||
| Unit cell a, b, c (Å) | 71.79, 100.15, 212.32 | 164.04, 164.04, 231.53 | ||
| Unit cell α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | ||
| Resolution (Å) | 2.50 (2.64–2.50)a | 3.50 (3.69–3.50) | ||
| No. of Unique | 53,766 (7,727) | 72,026 (10,689) | ||
| Rsym | 0.148 (0.484) | 0.232 (0.762) | ||
| Rpim | 0.074 (0.238) | 0.155 (0.515) | ||
| I/σI | 7.7 (2.9) | 4.6 (1.6) | ||
| Completeness (%) | 99.8 (100.0) | 93.9 (95.7) | ||
| Redundancy | 4.8 (5.0) | 3.0 (2.9) | ||
| Refinement | ||||
| Resolution range (Å) | 48.7–2.50 | 50.6–3.50 | ||
| No. of reflections | 53,613 | 72,012 | ||
| No. of molecules/AUb | 2 | 8 | ||
| Rwork/Rfree | 0.1847/0.2382 | 0.2227/0.2862 | ||
| Chain/No. of residues/missing residues | A/610/1–2,113–114,174–175,187–191,618–622,627–629 | A/598/1–10,189–191,558–562,617–630 | ||
| B/610/1–2,113–114,187–191,617–622,626–629 | B/594/1–11,46–48,112–113,547,556–561,618–630 | |||
| C/605/1–4,113–114,188–191,559–561,619–630 | ||||
| D/603/1–6,113–114,189,557–562,619–630 | ||||
| E/592/1–11,17–20,113–114,190–191,557–561,617–630 | ||||
| F/606/1–5,189–191,558–562,620–630 | ||||
| G/597/1–10,114,188–190, 268–269,408,558–562,620–630 | ||||
| H/595/1–9,16–19,36,113–114,190–191,241–242,275–276, 557–558,620–630 | ||||
| No. of atoms/average B-factors (Å2) | ||||
| All atoms | 10,027/36.0 | 33,378/62.0 | ||
| Protein atoms | 9,377/36.8 | 33,081/55.1 | ||
| Ligands, ions | 112/34.2 | 297/41.9 | ||
| Water molecules | 538/33.9 | −/− | ||
| r.m.s.d. | ||||
| Bond lengths (Å) | 0.003 | 0.005 | ||
| Bond angles (°) | 0.786 | 1.011 | ||
| Ramachandran plot (%) | ||||
| Allowed/disallowed | 2.1/0.1 | 3.5/0.5 | ||
| Most favored regions | 97.8 | 96.0 | ||
a Values in parentheses are for the highest resolution shell.
b AU is asymmetric unit.