Table 1. Data-collection and refinement statistics for serial femtosecond crystallography (SFX) and room-temperature (RT) multi-crystal crystallography.
Values in parentheses are for the highest resolution shell.
| Data set | XFEL (SFX) | RT A | RT B | RT C | RT D | RT E |
|---|---|---|---|---|---|---|
| Wavelength (Å) | 1.278 | 0.9794 | ||||
| X-ray focus (µm) | ∼3 × 4 | ∼100 × 100 | ||||
| Pulse energy (µJ) | 190 | n.a. | ||||
| Fluence at sample | 1.2 × 1011 photons per pulse | 1.4 × 1010 photons s−1 | ||||
| Dose per crystal (MGy) | 8.3 | 0.021 | 0.042 | 0.063 | 0.084 | 0.11 |
| Dose rate (Gy s−1) | 1.7 × 1020 | 7.0 × 102 | ||||
| Space group | P21 | |||||
| a, b, c (Å) | 42.49, 41.30, 72.15 | 42.59, 41.32, 72.50 | 42.57, 41.33, 72.36 | 42.71, 41.58, 72.71 | 42.71, 41.54, 72.75 | 42.73, 41.59, 72.77 |
| α, β, γ (°) | 90, 104.63, 90 | 90, 104.37, 90 | 90, 104.28, 90 | 90, 104.44, 90 | 90, 104.48, 90 | 90, 104.90, 90 |
| Oscillation range (°) | Still experiment | 1.0 | ||||
| Exposure time | 50 fs† | 1.0 s | ||||
| No. of images | 729169 | 30 × 13 | ||||
| No. of hits | 153936 | n.a. | ||||
| No. indexed | 57713 | 30 × 13 | ||||
| Resolution (Å) | 30.0–1.70 (1.73–1.70) | 30.0–1.30 (1.32–1.30) | 30.0–1.40 (1.42–1.40) | 30.0–1.70 (1.73–1.70) | 30.0–1.80 (1.83–1.80) | 30.0–1.90 (1.93–1.90) |
| No. of reflections | 3403288 | 353369 | 274033 | 149193 | 113670 | 83106 |
| No. unique | 25565 | 59893 | 48076 | 27126 | 23193 | 19327 |
| Completeness (%) | 100.0 (100.0) | 99.0 (98.1) | 99.2 (98.9) | 99.8 (100.0) | 99.2 (99.0) | 98.7 (99.0) |
| Multiplicity (%) | 130.3 (86.6) | 5.9 (5.3) | 5.7 (5.2) | 5.5 (5.3) | 4.9 (4.6) | 4.3 (4.3) |
| 〈I/σ(I)〉 | 5.51 (1.75) | 16.00 (2.05) | 16.05 (2.15) | 16.96 (4.48) | 14.48 (4.06) | 13.62 (4.09) |
| R split ‡ (%) | 16.5 | n.a. | n.a. | n.a. | n.a. | n.a. |
| R merge (%) | n.a. | 12.2 (65.9) | 12.1 (96.5) | 18.3 (125.2) | 19.2 (93.0) | 15.7 (76.0) |
| B factor (Å2) | 49.2 | 22.7 | 32.1 | 27.4 | 24.0 | 23.9 |
| R work (%) | 0.2179 (6.4776) | 0.1403 (0.2035) | 0.1374 (0.2175) | 0.1315 (0.1557) | 0.1359 (0.1629) | 0.1359 (0.1573) |
| R free (%) | 0.2490 (7.0682) | 0.1492 (0.2250) | 0.1535 (0.2395) | 0.1528 (0.1923) | 0.1595 (0.1688) | 0.1633 (0.2039) |
| R.m.s.d., bond lengths (Å) | 0.017 | 0.009 | 0.009 | 0.008 | 0.023 | 0.009 |
| R.m.s.d., angles (°) | 2.05 | 1.38 | 1.38 | 1.04 | 2.01 | 1.16 |
| PDB code | 8sf1 | 8sd1 | 8sd6 | 8sd7 | 8sd8 | 8sd9 |
Electron bunch length.
R
split =