TABLE III.
Data collection and refinement statistics (molecular replacement). Values in parentheses are for the highest-resolution shell.
| CaM108AzF+P2 (molecular replacement; pdb:6HCS) | |
|---|---|
| Data collection | |
| Space group | P 1 21 1 |
| Cell dimensions | |
| a, b, c (Å) | 76.26, 37.21, 121.19 |
| α, β, γ (°) | 90, 100.21, 90 |
| Resolution (Å) | 43.12–2.0 (2.07–2.0) |
| Rmerge | 0.047 (0.035) |
| I/σI | 13.62 (3.36) |
| CC(1/2) | 0.99 (0.94) |
| Completeness (%) | 97.59 (98.70) |
| Redundancy | 3.3(3.3) |
| Refinement | |
| Resolution (Å) | 43.12–2.0 (2.07–2.0) |
| No. reflections | 45027 (4566) |
| Rwork/Rfree | 0.260/0.294 |
| No. atoms | 5239 |
| Protein | 4996 |
| Water | 243 |
| B-factors (Å2) | |
| Protein | 49.95 |
| Ligand/ion | 55.03 |
| Water | 46.28 |
| R.M.S. deviations | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.15 |