Table 3.
Diffraction and refinement statisticsa
| Ca2+- D63NS100B | TRTK-Ca2+- D63NS100B | |
|---|---|---|
| PDB Identification |
3RLZ | 3RM1 |
| Diffraction Statistics | ||
| Space Group | C2 | C2221 |
| Cell dimensions a, b, c (Å) | 89.8, 35.0, 57.6 | 35, 89.3, 59.7 |
| Cell angles α, β, γ (deg) | 90, 92.8, 90 | 90, 90, 90 |
| Resolution (Å) | 50.00-2.01 (2.08-2.01) | 44.63-1.24 (1.27-1.24) |
| No. of unique reflections | 11263 (751) | 25228 (1817) |
| Completeness (%) | 97.6 (89.5) | 98.6 (98.5) |
| Rsym | 0.079 (0.303) | 0.085 (0.559) |
| Average I/σ | 14.4 (3.8) | 18.0 (3.0) |
| Multiplicity | 1.9 (1.7) | 3.6 (3.3) |
| Refinement Statistics | ||
| Rcrys (%) | 20.8 (26.9) | 20.4 (31.2) |
| Rfree (%) | 25.8 (48.3) | 22.3 (37.4) |
| Protein Atoms | 1432 | 771 |
| Water Molecules | 83 | 121 |
| Non-Hydrogen Atoms | 1517 | 894 |
| RMSD | ||
| Bond Length (Å) | 0.0153 | 0.0134 |
| Bond Angles (Å) | 1.494 | 1.393 |
| Mean B values (Å2) | 34.98 | 18.78 |
| Ramachandran plot (%) | ||
| Most Favored | 100 | 100 |
| Additionally Allowed | 0.0 | 0.0 |
| Generously Allowed | 0.0 | 0.0 |
a
Numbers in parentheses represent the diffraction and refinement statistics for the last outer shell.