Table I. Data collection and refinement statistics.
Rwork and Rfree factors are calculated using the formula R = Σhkl ‖F(obs)hkl| − |F(calc)hkl‖/Σhkl |F(obs)hkl|, where F(obs)hkl and F(calc)hkl are observed and measured structure factors, respectively (those have to be scaled with respect to each other). Rwork and Rfree differ in the set of reflections they are calculated from: Rfree is calculated for the test set, whereas Rwork is calculated for the working set.
| Data | Apo PpAOC1 | PpAOC1 12,13-EOD Complex | Apo PpAOC2 | PpAOC1 12,13-EOD Complex |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P1 | P1 | P21 | P21 |
| Cell dimensions | ||||
| a (Å) | 67.32 | 67.42 | 67.59 | 68.41 |
| b (Å) | 67.43 | 67.51 | 115.40 | 115.57 |
| c (Å) | 161.78 | 161.88 | 87.03 | 87.04 |
| α (°) | 84.61 | 84.36 | 90.00 | 90.00 |
| β (°) | 79.32 | 79.15 | 91.58 | 92.29 |
| γ (°) | 61.99 | 62.13 | 90.00 | 90.00 |
| Resolution (Å) | 19.80–1.35 | 19.85–1.35 | 19.50–1.95 | 19.56–2.00 |
| (1.45–1.35)a | (1.45–1.35)a | (1.95–2.05)a | (2.10–2.00)a | |
| Rmerge (%) | 2.3 (41.7) | 3.1 (47.8) | 5.5 (60.9) | 10.0 (64.1) |
| I/σI | 15.98 (2.20) | 15.10 (2.10) | 20.14 (2.68) | 9.42(2.55) |
| CC1/2b | 99.9 (73.0) | 99.9 (69.2) | 99.9 (80.4) | 99.5 (72.6) |
| Completeness (%) | 82.4 (79.3) | 92.8 84.2) | 99.7 (99.9) | 99.6 (99.9) |
| Redundancy | 1.7 (1.6) | 2.2 (2.2) | 4.0 (4.0) | 3.5 (3.6) |
| Refinement | ||||
| Resolution (Å) | 19.80–1.35 | 19.85–1.35 | 19.50–1.95 | 19.56–2.00 |
| (1.39–1.35) | (1.39–1.35) | (1.97–1.95) | (2.02–2.00) | |
| No. of reflections | 444,547 | 480,301 | 96,747 | 90,061 |
| Rwork (%) | 13.78 (24.80) | 14.13 (26.70) | 20.00 (31.15) | 19.41 (27.17) |
| Rfree (%) | 17.41 (28.90) | 16.93 (29.20) | 23.08 (34.02) | 22.68 (30.74) |
| No. of atoms | 19,588 | 19,972 | 9,169 | 9,598 |
| Protein | 16,861 | 17,101 | 8,457 | 8,553 |
| Ligand/ions | 133 | 300 | 77 | 131 |
| Water | 2,594 | 2,571 | 635 | 914 |
| B factors (Å2) | ||||
| Protein | 24.7 | 27.1 | 38.9 | 29.5 |
| Ligand/ion | 31.8 | 37.5 | 52.6 | 57.5 |
| Water | 42.6 | 43.2 | 43.2 | 39.5 |
| RMSD | ||||
| Bond lengths (Å) | 0.015 | 0.009 | 0.003 | 0.005 |
| Bond angles (°) | 1.430 | 1.537 | 0.794 | 0.856 |
| Ramachandran plot, favored/disallowed (%) | 98.87 | 99.2 | 97.1 | 97.9 |
| 0.05 | 0.00 | 0.40 | 0.49 |
a
Values in parentheses are for the highest resolution shell.