Table 2.
Statistics for TR-SFX intensity data collection and structure refinement
| Data name | 20 ms w/o NADH “Light” | 20 ms w/o NADH “Dark2” | 20 ms w/ NADH “Light” | 20 ms w/ NADH “Dark2” |
|---|---|---|---|---|
| Data collection | ||||
| Resolution (Å) | 20–2.1 | 20–2.1 | 20–2.0 | 20–2.0 |
| Highest shell (Å) | 2.12–2.10 | 2.12–2.10 | 2.02–2.00 | 2.02–2.00 |
| Space group | P21 | |||
| Cell dimensions | a = 54.6 Å, b = 102.3 Å, c = 73.7 Å, β = 92.6° | |||
| No. of images | 308,976 | 307,266 | 127,876 | 127,897 |
| No. of hits | 147,878 | 148,786 | 48,384 | 49,115 |
| Hit rate (%) | 47.9 | 48.4 | 37.8 | 38.4 |
| No. of indexed | 108,597 | 109,519 | 34,811 | 35,309 |
| Index rate (%) | 73.4 | 73.6 | 71.9 | 71.9 |
| Measured reflections | 43,160,402 | 43,618,224 | 6,520,267 | 6,561,073 |
| Unique reflections | 47,209 | 47,209 | 54,628 | 54,628 |
| Completeness (%) | 100 | 100 | 100 | 100 |
| Redundancy | 914.2 (631.8) | 923.9 (639.2) | 119.4 (82.2) | 120.1 (56.2) |
| CC1/2 | 0.997 (0.507) | 0.997 (0.518) | 0.981 (0.543) | 0.982 (0.591) |
| CC* | 0.999 (0.821) | 0.999 (0.826) | 0.995 (0.839) | 0.995 (0.862) |
| R-split (%) | 5.8 (72.7) | 5.7 (81.7) | 12.2 (78.2) | 12.0 (73.5) |
| < I/σ(I)> | 11.3 (1.4) | 11.4 (1.4) | 6.00 (1.50) | 6.14 (1.56) |
| Wilson B-factor (Å2) | 44.1 | 43.5 | 34.7 | 35.6 |
| Refinement | ||||
| R work/R free (%) | 14.6/19.4 | 14.6/19.3 | 14.8/19.6 | 15.1/19.7 |
| Average B-factors (Å2) | ||||
| Protein | 46.1 | 45.4 | 37.0 | 38.8 |
| Heme | 37.2 | 36.5 | 28.6 | 30.4 |
| NO | 40.7 | – | 33.6 | – |
| Water | 51.3 | 50.9 | 43.3 | 44.5 |
| Ramachandran (%) | ||||
| Favored | 97.6 | 97.2 | 97.7 | 97.7 |
| Allowed | 2.2 | 2.6 | 2.1 | 2.1 |
| Disallowed | 0.1 | 0.1 | 0.1 | 0.1 |
| R.m.s. deviation from ideal | ||||
| Bond length (Å) | 0.007 | 0.008 | 0.007 | 0.007 |
| Bond angle (°) | 0.882 | 0.964 | 0.884 | 0.887 |
| PDB code | 5Y5K | 5Y5L | 5Y5I | 5Y5J |
Values in parenthesis are those of the highest resolution shell
Index rate is the number of indexed images divided by the number of hits