Table 1.
SFX data collection and refinement statistics.
| Data collection | PDB code: 6RFU |
|---|---|
| XFEL source | LCLS |
| Wavelength (Å) | 1.30 |
| Temperature (K) | 291 |
| Space group | P4212 |
| Cell dimensions a, b, c (Å) | 209.0, 209.0, 92.0 |
| Number of collected detector frames | 973,000 |
| Number of crystal hits (% hit rate) | 22,242 (2.3) |
| Number of indexed crystals (% of hits) | 10,406 (47) |
| Number of unique reflections | 50,693 |
| Resolution (Å) | 50.63-2.80 (2.87–2.80) |
| Completeness (%) | 100 (100) |
| Averaged redundancy | 98 (52) |
| Overall I/σ(I) | 4.43 (1.00) |
| CC 1/2 | 0.955 (0.199) |
| Rsplita (%) | 21.8 (114.4) |
| CC* | 0.988 (0.576) |
| Refinement | |
| Resolution (Å) | 50.63-2.80 (2.87–2.80) |
| No. of reflections used in refinement | 50,656 (3,567) |
| Rwork/Rfree | 0.201 (0.346) / 0.230 (0.355) |
| No. atoms | 13,382 |
| Protein | 13,203 |
| Nucleotides | 157 |
| Water | 22 |
| Wilson B factor (Å2) | 49.4 |
| Overall B factor (Å2) | 51.9 |
| R.M.S.D | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.910 |
| Ramachandran plot (%) | |
| Most favored | 96.4 |
| Additionally allowed | 3.6 |
| Disallowed | 0.0 |
a36.
Numbers in parenthesis refer to the highest resolution shell.