Table 1 XFEL data processing and refinement statistics of F393H of P450BM3
| Â | Oxidised | Reduced | Oxygen-bound |
|---|---|---|---|
Data collection | |||
  Beamline | SACLA BL2 EH3 | SACLA BL2 EH3 | SACLA BL2 EH3 |
  No. of mesh loops | 32 | 48 | 96 |
  Data collection time (h) | 4.3 | 6.4 | 13.0 |
  No. of hits | 22,925 | 30,786 | 67,757 |
  No. of indexed | 15,946 | 22,930 | 50,478 |
  Space group | P 212121 | P 212121 | P 212121 |
  Cell dimensions | |||
  a, b, c (Å) | 58.91, 128.64, 149.45 | 58.83, 128.43, 149.53 | 58.83, 128.51, 149.42 |
  Resolution (Å) | 10.00–1.80 (1.82–1.80) | 10.00–1.60) (1.61–1.60) | 10.00–1.50 (1.51–1.50) |
  CC1/2 | 0.981 (0.663) | 0.973 (0.567) | 0.991 (0.438) |
  I / σI | 7.12 (2.07) | 6.55 (1.63) | 7.82 (1.24) |
  Completeness (%) | 100.00 (100.0) | 100.00 (100.00) | 100.00 (99.96) |
  Redundancy | 117.8 (28.1) | 158.9 (29.6) | 293.1 (18.2) |
Refinement | |||
  Resolution (Å) | 10.00–1.80 | 10.00–1.60 | 10.00–1.50 |
  No. reflections | 105,207 | 149,070 | 180,525 |
  Rwork/Rfree | 0.172/0.211 | 0.175/0.205 | 0.180/0.209 |
  No. atoms | |||
     Protein | 7400 | 7357 | 7371 |
     Ligand/ion | 186 | 218 | 206 |
     Water | 814 | 875 | 779 |
  B-factors (Å2) | |||
     Protein | 41.4 | 40.0 | 39.9 |
     Ligand/ion | 38.0 | 38.7 | 38.3 |
     Water | 47.8 | 48.4 | 47.4 |
  R.m.s. deviations | |||
     Bond lengths (Å) | 0.008 | 0.007 | 0.007 |
     Bond angles (°) | 1.020 | 0.990 | 0.977 |
  DPI (Å) | 0.105 | 0.075 | 0.064 |
  PDB code | 8YAY | 8YB0 | 8YB2 |
