Table 1. Crystallographic data collection and refinement statistics.
| ΔC5 | I847A | |
|---|---|---|
| Wavelength | ||
| Resolution range (Å) | 36.43–1.649 (1.708–1.649) |
36.34–1.653 (1.712–1.653) |
| Space group | C 1 2 1 | C 1 2 1 |
| Unit cell | 133.46 39.695 72.864 90 122.127 90 | 132.722 39.677 72.699 90 121.974 90 |
| Total reflections | 140,953 (12,263) | 140,017 (12,381) |
| Unique reflections | 39,006 (3797) | 38,202 (3525) |
| Multiplicity | 3.6 (3.2) | 3.7 (3.5) |
| Completeness (%) | 0.99 (0.98) | 0.98 (0.93) |
| Mean I/sigma(I) | 11.22 (1.33) | 11.81 (1.51) |
| Wilson B-factor | 23.95 | 23.99 |
| R-merge | 0.06178 (0.6237) | 0.06302 (0.9332) |
| R-meas | 0.07265 (0.7481) | 0.07389 (1.098) |
| CC1/2 | 0.998 (0.909) | 0.998 (0.711) |
| CC* | 1 (0.976) | 0.999 (0.912) |
| Reflections used in refinement | 38,839 (3762) | 38,164 (3510) |
| Reflections used for R-free | 2973 (284) | 2928 (265) |
| R-work | 0.2003 (0.4066) | 0.2003 (0.4066) |
| R-free | 0.2345 (0.4328) | 0.2345 (0.4328) |
| CC(work) | 0.963 (0.911) | 0.963 (0.911) |
| CC(free) | 0.952 (0.885) | 0.952 (0.885) |
| Number of non-hydrogen atoms | 2437 | 2437 |
| Macromolecules | 2287 | 2287 |
| Protein residues | 288 | 293 |
| RMS (bonds) | 0.005 | 0.006 |
| RMS (angles) | 0.81 | 0.84 |
| Ramachandran favored (%) | 99 | 99 |
| Ramachandran allowed (%) | 0.69 | 1.0 |
| Ramachandran outliers (%) | 0 | 0 |
| Rotamer outliers (%) | 0.69 | 1.0 |
| Clashscore | 1.54 | 3.47 |
| Average B-factor | 38.65 | 35.77 |
| Macromolecules (A / B / both) | 34.1 / 43.4 / 38.7 | 30.0 / 40.7 / 35.3 |
| Solvent | 43.31 | 41.96 |
| Number of TLS groups | 2 | 2 |
Statistics for the highest-resolution shell are shown in parentheses.