TABLE 1.
Data collection, phasing, and structural refinement statistics
Statistics of data collection in this table were previously reported (11) and are included here for completeness and clarity.
| Space group | P212121 | |||
| Cell dimensions | ||||
| a, Å | 88.40 | |||
| b, Å | 139.37 | |||
| c, Å | 152.97 | |||
| Data collection | Native | Peak | Inflection | Remote |
| Wavelength, Å | 1.000 | 0.97912 | 0.97931 | 0.96408 |
| Res. range, Å | 48–1.80 | 58–2.32 | 58–2.32 | 58–2.32 |
| Total reflections | 1,117,733 | 810,952 | 406,245 | 406,378 |
| Unique reflections | 165,702 | 82,219 | 82,283 | 82,233 |
| Completeness, %a | 94.9 (72.8) | 100 (100) | 100 (99.9) | 99.9 (99.9) |
| Rsym (I),a % | 4.9 (17.2) | 6.0 (12.7) | 5.0 (11.5) | 5.2 (12.7) |
| I/σa (I) | 8.6 (4.3) | 7.8 (5.2) | 9.3 (5.7) | 9.0 (5.3) |
| Refinement | ||||
| Resolution (Å) | 47.87-1.80 | |||
| No. reflections | 165,278 | |||
| Rwork/Rfree | 19.2/22.2 | |||
| No. atoms | ||||
| Protein | 11,850 | |||
| Heme | 258 | |||
| Water | 1,289 | |||
| B-factors, Å2 | ||||
| Protein | 26.0 | |||
| Heme | 21.6 | |||
| Water | 32.0 | |||
| r.m.s.d. | ||||
| Bond lengths, Å | 0.01 | |||
| Bond angles, ° | 1.5 | |||
| Ramachandran plot | ||||
| Most favored regions | 91.2% | |||
| Additional allowed regions | 8.6% | |||
| Generously allowed regions | 0.2% | |||
a Values in parentheses are for the outermost resolution shells: 1.90–1.80 Å for the native dataset and 2.45–2.32 Å for the multiwavelength anomalous dispersion datasets.