Table 2 SFX data and refinement statistics
Parameter | Lysozyme | CTX-M-14 |
|---|---|---|
Photon energy (mean value) | 9300 eV | 9150 eV |
X-ray focus | 15 µm (FWHM) | 15 µm (FWHM) |
Pulse energy at sample (assuming 50% beamline transmission) | 290 µJ | 526 µJ |
Pulse length | 50 fs | 50 fs |
Space group | P 43 21 2 | P 32 2 1 |
Unit cell | ||
a, b, c | 79.6, 79.6, 38.3 Å | 41.8, 41.8, 233.3 Å |
α, β, γ | 90, 90, 90° | 90, 90, 120° |
No. of hits/indexed lattices | 25,193/25,531 | 14,445/12,474 |
No. of unique reflections | 12,387 (1171) | 27,838 (2715) |
Resolution range | 21.99–1.76 (1.82–1.76) Å | 34.6–1.69 (1.75–1.69) Å |
Completeness | 99.64% (97.25%) | 99.89% (99.45%) |
R split | 0.106 (0.446) | 0.197 (0.476) |
I/σ(I) | 7.36 (2.62) | 4.37 (2.30) |
CC1/2 | 0.98 (0.79) | 0.93 (0.63) |
CC* | 0.99 (0.94) | 0.98 (0.88) |
Wilson B-factor | 26.18 Å2 | 26.80 Å2 |
R Work | 0.157 (0.211) | 0.176 (0.27) |
R Free | 0.173 (0.218) | 0.21 ((0.30) |
Rmsd bonds/Rmsd angles | 0.010 Å/0.994° | 0.008 Å/1.22° |
Ramachandran favored | 99.21% | 98.1% |
Ramachandran allowed | 0.79% | 1.5% |
Ramachandran outliers | 0.00% | 0.4% |
Average B-factor | 30.0 Å2 | 27.6 Å2 |
Macromolecules | 28.9 Å2 | 27.1 Å2 |
Ligands | 45.8 Å2 | 22.2 Å2 |
Solvent | 40.3 Å2 | 37.0 Å2 |
PDB code | ||
CXIDB data deposition | ||
