Table 1. Crystallographic data collection and refinement statistics.
| Data collection and refinement statistics | ||||
|---|---|---|---|---|
| Data set | flSMO_XFEL | flSMO_Synchrotron | ||
| Temperature (°C) | 20 (Room temperature) | −196 | ||
| Space group | P21 | P21 | ||
| Cell dimensions | ||||
| a,b,c (Å) | 40.6 349.5 61.8 | 40.1 356.4 59.1 | ||
| β (deg) | 101.1 | 102.8 | ||
| Number of reflections measured | 13,583,207 | 109,498 | ||
| Number of unique reflections | 37,101 | 29,571 | ||
| Resolution (Å) | 24.90–2.90 (3.00–2.90) | 48.38–3.00 (3.16–3.00) | ||
| Rmerge or Rsplit | 13.3 (280) | 11.7 (39.3) | ||
| Mean I/σ (I) | 5.4 (0.4) | 7.5 (1.9) | ||
| Completeness (%) | 100 (100) | 91.9 (81.3) | ||
| Redundancy | 366 (64.5) | 3.7 (2.3) | ||
| CC* | 0.9986 (0.584) | 0.998 (0.875) | ||
| Refinement | ||||
| Resolution (Å) | 24.90–2.90 | 48.38–3.00 | ||
| Number of reflections (test set) | 37,045 (1,810) | 29,552 (1,502) | ||
| Rwork/Rfree | 0.218/0.239 | 0.203/0.240 | ||
| Number of atoms | ||||
| A | B | A | B | |
| SMO | 3,770 | 3,778 | 3,878 | 3,871 |
| Flavodoxin | 1,099 | 1,100 | 1,103 | 1,097 |
| TC114 | 39 | 39 | 39 | 39 |
| Other | 45 | 31 | 31 | 43 |
| Average B Factor (Å2) | ||||
| Wilson/Overall | 82.2/117.3 | 72.6/82.7 | ||
| A | B | A | B | |
| SMO | 127.1 | 121.8 | 93.2 | 87.3 |
| Flavodoxin | 97.8 | 90.8 | 59.6 | 55.0 |
| TC114 | 93.6 | 105.5 | 82.5 | 74.4 |
| Other | 106.2 | 63.3 | 52.8 | 55.1 |
| r.m.s.d.'s | ||||
| Bond lengths (Å) | 0.009 | 0.009 | ||
| Bond angles (deg) | 1.03 | 0.93 | ||
| Ramachandran plot statistics (%)* | ||||
| Favored regions | 95.2 | 94.1 | ||
| Allowed regions | 4.8 | 5.9 | ||
| Disallowed regions | 0 | 0 | ||
Data for high resolution shells is shown in parenthesis where applicable.
*As defined in MolProbity52.