Table 1. Summary of data collection and refinement statistics.
| mtPAP–Apo | mtPAP–ATPγS | mtPAP–UTP | mtPAP–CTP | mtPAP–GTP | mtPAP(N472D)–ATPγS | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Beamline | PXIII, SLS | ID23–1, ESRF | ID23–1, ESRF | BL-14.3, BESSY | BL-14.3, BESSY | PXIII, SLS |
| Space group | P212121 | |||||
| Unit-cell (Å, °) | a = 59.39, b = 94.37, c = 191.85 | a = 61.64, b = 96.70, c = 192.38 | a = 59.71, b = 93.83, c = 192.44 | a = 61.06, b = 95.57, c = 191.61 | a = 59.75, b = 94.36, c = 192.01 | a = 60.23, b = 95.22, c = 190.51 |
| Resolution (Å) | 40.0–1.82 (1.92–1.82) | 40.0–2.50 (2.64–2.50) | 40.0–2.75 (2.90–2.75) | 40.0–3.10 (3.27–3.10) | 40.0–2.45 (2.58–2.45) | 40.0–2.75 (2.90–2.75) |
| Mosaicity (°) | 0.1 | 0.15 | 0.24 | 0.17 | 0.38 | 0.30 |
| Multiplicity | 13.2 (13.0) | 8.2 (8.7) | 5.3 (5.4) | 5.9 (6.0) | 7.3 (7.6) | 10.1 (10.4) |
| Completeness (%) | 100 (100) | 99.9 (100) | 99.8 (100) | 99.9 (100) | 99.0 (98.0) | 99.8 (100) |
| I/σ(I) | 17.1 (1.3) | 13.9 (1.3) | 16.1 (1.9) | 11.3 (1.4) | 11.6 (2.1) | 15.1 (1.7) |
| CC1/2 | 0.99 (0.54) | 0.99 (0.50) | 0.99 (0.53) | 0.99 (0.52) | 0.99 (0.52) | 0.99 (0.57) |
| Rmerge (%) | 10.9 (204.0) | 8.4 (187.3) | 6.8 (90.1) | 15.5 (116.2) | 12.0 (92.3) | 14.1 (160.8) |
| Refinement | ||||||
| Resolution (Å) | 40.0–1.82 | 40.0–2.50 | 40.0–2.75 | 40.0–3.10 | 40.0–2.45 | 40.0–2.75 |
| No. reflections | 92603 | 38577 | 27409 | 19971 | 38301 | 27694 |
| Rwork /Rfree | 22.21/24.53 | 22.56/25.30 | 21.63/25.50 | 21.22/25.97 | 25.99/29.50 | 24.69/28.72 |
| B factors (Å2) | ||||||
| Protein | 32.9 | 78.0 | 84.2 | 78.6 | 50.19 | 69.6 |
| Mg2+/NTP | -/- | 65.2/66.5 | 100.6/132.4 | 82.0/126.1 | 50.4/72.7 | 51.9/58.7 |
| Water | 39.2 | 52.0 | 56.5 | 46.6 | 29.2 | 44.9 |
| No. atoms | ||||||
| Protein | 7556 | 7295 | 7436 | 7446 | 7348 | 7297 |
| Water | 668 | 25 | 5 | 4 | 20 | 5 |
| Mg2+/NTP | -/- | 2/73 | 2/58 | 2/58 | 2/45 | 2/62 |
| Bond angles (°) | 0.92 | 0.97 | 0.93 | 1.05 | 0.95 | 0.98 |
| Bond lengths (Å) | 0.005 | 0.005 | 0.005 | 0.006 | 0.005 | 0.005 |
| PDB code | 5a2v | 5a2w | 5a2y | 5a2x | 5a2z | 5a30 |
The last resolution shell details are given in parentheses. The CC1/2 statistics and cutoffs are based on (28).