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. 2024 Feb 27;80(Pt 3):194–202. doi: 10.1107/S2059798324000482

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 = Inline graphic