Table 3.
X-ray data collection and refinement statistics. TLS, translation/libration/screw.
| Protein | Low-Ca2+ Native Bovine Casq1 | High-Ca2+ Native Bovine Casq1 | Low-Ca2+ Recombinant Bovine Casq1 | High-Ca2+ Recombinant Bovine Casq1 |
|---|---|---|---|---|
| PDB ID | 5KN0 | 5KN2 | 5KN3 | 5KN1 |
| Data collection | – | – | – | – |
| Space group | P1 | C2221 | C2221 | C2221 |
| Cell dimensions | – | – | – | – |
| a, b, c (Å) | 60.342, 92.994, 101.849 | 130.363, 169.194, 155.477 | 59.393, 146.06, 110.34 | 135.669, 165.604, 156.626 |
| α, β, γ (°) | 71.122, 84.574, 73.485 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 49.66–2.73 (2.83–2.73) | 42.95–2.60 (2.70–2.60) | 49.20–1.85 (1.92–1.85) | 43.63–2.14 (2.21–2.14) |
| Rmerge | 0.0318 (0.3289) | 0.0633 (1.416) | 0.0698 (0.8201) | 0.0922 (0.8878) |
| <I>/<σI> | 14.84 (2.55) | 13.25 (1.34) | 13.40 (2.72) | 27.16 (5.0) |
| Completeness (%) | 0.98 (0.94) | 0.99 (0.97) | 0.100 (0.97) | 0.99 (0.94) |
| Multiplicity | 2.0 (1.9) | 7.3 (7.4) | 7.1 (6.6) | 7.1 (6.8) |
| Refinement | – | – | – | – |
| Resolution | 49.7–2.73 (2.83–2.73) | 42.95–2.60 (2.70–2.60) | 49.20–1.85 (1.92–1.85) | 43.63–2.14 (2.21–2.14) |
| Unique reflections | 52,550 (5026) | 52,807 (5112) | 41,309 (3984) | 96,658 (9078) |
| Rwork/Rfree | 0.1970/0.241 (0.3474/0.3834) | 0.2056/0.2411 (0.3302/0.3536) | 0.1833/0.2106 (0.2936/0.3201) | 0.1836/0.2011 (0.2429/0.2594) |
| Number of atoms | – | – | – | – |
| Macromolecules | 11,172 | 8456 | 2827 | 8466 |
| Ion | 19 | 39 | 5 | 40 |
| Ligand | 175 | 84 | 32 | 33 |
| Water molecules | 33 | 5 | 336 | 461 |
| R.m.s deviations | – | – | – | – |
| Bond lengths (Å) | 0.005 | 0.005 | 0.003 | 0.005 |
| Bond angles (°) | 0.71 | 0.84 | 0.57 | 0.69 |
| Ramachandrans | – | – | – | – |
| Favored (%) | 97.6 | 98.0 | 98.6 | 98.0 |
| Outliers (%) | 0 | 0 | 0 | 0 |
| Clashscore | 1.59 | 1.03 | 2.70 | 1.82 |
| B-factors | – | – | – | – |
| Protein | 76.71 | 108.25 | 43.83 | 59.42 |
| Ligand/Ion | 100.15 | 139.00 | 69.90 | 74.69 |
| Water | 59.89 | 67.90 | 44.92 | 51.10 |
| TLS groups | 27 | 13 | 20 | 60 |