Table 3.
Statistics for SF-ROX and SR intensity data collection and structure refinement
| Data name | SACLA (SF-ROX) Damage-free | SPring-8 0.72 MGy | SPring-8 5.7 MGy |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 1.2402 | 1.0000 | 1.0000 |
| Resolution (Å) | 25–1.50 | 30–1.50 | 30–1.36 |
| Highest shell (Å) | 1.53–1.50 | 1.53–1.50 | 1.38–1.36 |
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | a = 55.02 Å, b = 75.57 Å, c = 101.76 Å | a = 54.92 Å, b = 75.67 Å, c = 101.81 Å | a = 54.19 Å, b = 75.48 Å, c = 101.67 Å |
| No. of crystals | 194 | 4 | 1 |
| No. of images | 3,087 | 160 | 360 |
| Exposure time (/flame) | < 10 fs | 4 s | 2 s |
| Measured reflections | 3,657,093 | 376,711 | 628,572 |
| Unique reflections | 65,042 | 67,790 | 87,504 |
| Completeness (%) | 94.7 (65.8) | 99.4 (98.0) | 95.2 (98.9) |
| Redundancy | 56.2 (9.2) | 5.6 (5.2) | 7.2 (7.0) |
| CC1/2 | 0.929 (0.602) | 0.956 (0.863) | 0.967 (0.840) |
| R-pim (%) | 3.3 (23.7) | 2.4 (27.4) | |
| R-split (%) | 17.5 (40.2) | ||
| < I/σ(I)> | 47.0 (8.6) | 17.4 (3.3) | 15.1 (2.5) |
| Wilson B-factor (Å2) | 22.2 | 12.3 | 12.8 |
| Refinement | |||
| R work/R free (%) | 16.9/19.6 | 16.1/18.6 | 13.3/16.6 |
| Average B-factors (Å2) | |||
| Protein | 24.4 | 15.1 | 16.8 |
| Heme | 23.6 | 12.6 | 12.6 |
| NO | 24.6 | 15.7 | 17.8 |
| Water | 37.0 | 31.1 | 33.9 |
| Ramachandran (%) | |||
| Favored | 98.8 | 98.1 | 99.0 |
| Allowed | 1.2 | 1.9 | 0.96 |
| Disallowed | 0.0 | 0.0 | 0.0 |
| R.m.s. deviation from ideal | |||
| Bond length (Å) | 0.008 | 0.010 | 0.008 |
| Bond angle (°) | 0.924 | 1.094 | 1.028 |
| PDB code | 5Y5H | 5Y5F | 5Y5G |