TABLE 1.
Data collection and refinement statistics for XplA-heme bound to imidazole
Values in parentheses refer to the highest resolution shell. Rsym = ΣhΣl|Ihl − 〈Ih〉|/ΣhΣl〈Ih〉, where Il is the lth observation of reflection h and 〈Ih〉 is the weighted average intensity for all observations l of reflection h. 〈I/σ(I)〉 indicates the average of the intensity divided by its standard deviation.
| Xpla-heme derived from full-length XplA, P21 | XplA-heme-imidazole complex, P21212 | |
|---|---|---|
| Beamline | BM-14 (ESRF, Grenoble) | ID-23-EH2 (ESRF, Grenoble) |
| Wavelength (Å) | 0.95350 Å | 0.87260 Å |
| Resolution (Å) | 63.89-1.90 (1.95-1.90) | 124.03-1.49 (1.53-1.49) |
| Space Group | P21 | P21212 |
| Unit cell (Å) | a = 54.1, b = 123.0, c = 64.1 | a = 124.3, b = 64.7, c = 54.0 |
| Molecules in asymmetric units | 2 | 1 |
| Unique reflections | 57,099 (1926) | 68,213 (4663) |
| Completeness (%) | 91.5 (41.9) | 99.6 (94.3) |
| Rsym (%) | 0.057 (0.354) | 0.061 (0.191) |
| Multiplicity | 1.8 (1.2) | 7.4 (7.1) |
| 〈I/σ(I)〉 | 10 (6) | 13 (10) |
| Protein atoms | 6,153 | 3,093 |
| Solvent waters | 485 | 709 |
| Rcryst/Rfree | 0.167/0.214 | 0.147/0.176 |
| r.m.s.d. 1–2 bonds (Å) | 0.025 | 0.012 |
| r.m.s.d. 1–3 angles (°) | 1.917 | 1.411 |
| Chiral centre (Å3) | 0.134 | 0.086 |
| Planarity | 0.011 | 0.015 |
| Average main-chain B (Å2) | 24 | 8 |
| Average side-chain B (Å2) | 27 | 12 |
| Average solvent B (Å2) | 32 | 29 |
| Average ligand B (imidazole) | 19 |