Table 2.
X-ray data collection and refinement statistics.
| PfELC-N | Complex 1 | Complex 1f | Complex 2 | P. falciparum complexa | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P 21 21 21 | P 41 | P 41 | I 21 21 21 | P 43 |
| Cell dimensions | |||||
| a, b, c (Å) | 30.24, 57.51, 86.34 | 87.32, 87.32, 56.75 | 86.13, 86.13, 53.7 | 84.63, 93.48, 108.15 | 211.88 211.88 75.46 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 47.86–1.50 (1.55–1.50) | 47.58–2.39 (2.48–2.39) | 40.94–2.00 (2.07–2.00) | 40.96–2.30 (2.38–2.30) | 47.42–2.51 (2.58–2.51) |
| Rmerge | 0.03382 (0.495) | 0.106 (1.599) | 0.0431 (1.35) | 0.08044 (1.007) | 0.0874 (3.79) |
| I / σI | 17.68 (2.06) | 19.06 (1.40) | 31.02 (1.74) | 13.84 (1.79) | 12.69 (0.55) |
| Completeness (%) | 99.0 (98.0) | 99.9 (99.7) | 99.9 (99.4) | 99.9 (99.9) | 83.5 (8.0) |
| Total no. reflections | 104329 (9981) | 226789 (23610) | 373831 (34891) | 124597 (12474) | 768342 (75189) |
| Redundancy | 4.2 (4.2) | 13.3 (13.7) | 13.5 (12.9) | 6.4 (6.6) | 6.7 (6.6) |
| Refinement | |||||
| Resolution (Å) | 1.5 | 2.4 | 2.0 | 2.3 | 2.5 |
| No. reflections | 104329 | 226789 | 373831 | 124597 | 768342 |
| Rwork / Rfree | 0.167/0.193 | 0.189/0.231 | 0.190/0.225 | 0.186/0.219 | 0.200/0.238 |
| No. atoms | 1319 | 2523 | 2610 | 2687 | 12968 |
| Protein | 1126 | 2457 | 2458 | 2578 | 12965 |
| Ligands | n.a. | 2 | 5 | 33 | n.a. |
| Solvent | 193 | 64 | 147 | 76 | 3 |
| B-factors | 36.5 | 78.2 | 65.4 | 65.3 | 99.69 |
| Proteins | 34.8 | 78.3 | 65.4 | 65.0 | 99.69 |
| Ligands | n.a. | 96.6 | 111 | 94.2 | n.a. |
| Solvent | 46.5 | 72.8 | 63.2 | 62.6 | 70.51 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.013 | 0.008 | 0.003 | 0.007 | 0.015 |
| Angles (°) | 1.16 | 0.97 | 0.60 | 0.87 | 2.04 |
aThe native data of the P. falciparum complex were subjected to anisotropic scaling and truncation. Without truncation, I/σI of the native data set used for refinement falls below 2.0 between a maximum resolution of 2.75 and 2.70 Å at an overall completeness of over 99%.