Table 1.
X-ray diffraction data collection, refinement, and validation statistics.
| CaKip3-MDN-ADP (PDB 7LFF) | |
|---|---|
| Data collection | |
| Wavelength | 0.9795 |
| Resolution range (Å) | 45.91–2.01 (2.08–2.01) |
| Space group | P1 |
| Unit-cell | |
| a, b, c (Å) | 43.99, 52.68, 86.75 |
| α, β, γ (°) | 86.9, 79.996, 89.924 |
| Unique reflections | 49650 (4913) |
| Multiplicity | 2.7 (2.69) |
| Completeness (%) | 97.09 (96.7) |
| Average I/σ(I) | 4.6 (0.3) |
| Average CC1/2 | 0.995 (0.149) |
| Wilson B-factor (Å2) | 46.5 |
| Rmerge (%) | 11.4 |
| Rpim (%) | 8.2 |
| Rmeas (%) | 14.1 |
| Structure refinement | |
| No. of reflections | 49471 (4807) |
| Completeness (%) | 97.1 (92.79) |
| Rwork for 95% data (%) | 23.23 (48.59) |
| Rfree for 5% data (%) | 26.76 (51.13) |
| RMSD bond lengths (Å) | 0.0049 |
| RMSD bond angles (°) | 1.0467 |
| Bave (Å2)/protein atoms | 60.07/5273 |
| Bave (Å2)/ligand atoms | 46.37/56 |
| Bave (Å2)/water molecules | 53.09/142 |
| Ramachandran favored (%) | 95.05 |
| Ramachandran allowed (%) | 3.86 |
| Ramachandran outliers (%) | 1.08 |
Statistics for the highest-resolution shell are shown in parentheses.