Table 1.
Data collection and refinement statistics
| apo CutA (SeMet) | apo CutA (native) | CutA-CMPCPP | CutA-A3 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | C 2 | C 2 | C 2 2 21 | P 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 90.6, 71.1, 145.9 | 90.0, 70.2, 145.3 | 88.2, 93.5, 86.8 | 56.9, 56.9, 149.8 |
| α, β, γ (°) | 90, 104.1, 90 | 90, 103.2, 90 | 90, 90, 90 | 79.8, 87.1, 75.8 |
| Resolution (Å)* | 50–2.19 (2.32–2.19) | 46.6-2.25 (2.39–2.25) | 32.0–1.45 (1.54–1.45) | 33.2–1.90 (2.01–1.90) |
| CC1/2*,** | 99.6 (57.1) | 99.6 (55.6) | 99.9 (64.9) | 99.7 (58.9) |
| I / σI* | 8.07 (1.15) | 8.43 (1.31) | 13.0 (1.43) | 8.49 (1.20) |
| Completeness (%)* | 99.6 (97.7) | 98.3 (97.9) | 99.6 (98.5) | 96.1 (94.3) |
| Redundancy* | 6.8 (6.6) | 3.5 (3.5) | 12.9 (12.2) | 3.6 (3.6) |
| Refinement | ||||
| Resolution (Å) | 46.6–2.25 | 32.0–1.45 | 33.2–1.90 | |
| No. of unique reflections*** | 41 363 (1641) | 63 467 (3172) | 136 374 (6817) | |
| R work/Rfree | 19.6/24.1 | 15.6/18.1 | 17.8/21.3 | |
| No. atoms | 5880 | 6197 | 12 529 | |
| Protein | 5531 | 5778 | 11 264 | |
| Nucleic acid | 43 | 252 | ||
| Ion/Water | 349 | 376 | 1013 | |
| B-factors (Å2) | 51.1 | 24.6 | 41.1 | |
| Protein | 50.9 | 23.3 | 39.5 | |
| Nucleic acid | 17.9 | 91.1 | ||
| Ion/Water | 53.3 | 35.4 | 45.9 | |
| RMSD | ||||
| Bond length (Å) | 0.002 | 0.012 | 0.009 | |
| Bond angle (°) | 0.480 | 1.206 | 0.945 | |
The data collection statistics are based on a single crystals for each structure.
*Values in parentheses are for highest-resolution shell.
**CC1/2—correlation coefficient between the average intensities in two parts of the unmerged data, each with a random half of the measurements of each unique reflection.
***Number of reflections used for Rfree calculation in parentheses.