Table 1.
Data collection and refinement statistics (molecular replacement)
| pCDK2/CyclinA/ADP/MgF3−/peptide (pH 8.0) | pCDK2/CyclinA/ADP/MgF3−/peptide (pH 8.25) | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | a= 70.69Å, b=163.91Å, c=73.28Å | a= 71.03Å, b=163.45Å, c=73.39Å |
| α β γ (°) | α=90.0°, β=107.38°, γ=90.0° | α=90.0°, β=107.08°, γ=90.0° |
| Resolution (Å) | 2.17 (2.29–2.17) * | 1.91 (2.01–1.91) * |
| Rsym | 13.2 (112) | 14.0 (114) |
| I/σI | 7.4 (1.5) | 8.6(1.5) |
| Completeness (%) | 100 (100) | 100 (100) |
| Redundancy | 3.9 (3.8) | 7.6 (7.5) |
| Refinement | ||
| Resolution (Å) | 37.8–2.17 | 39.75–1.91 |
| No. reflections | 323,456 (83,902 unique) | 935,485 (123,328 unique) |
| Rwork/Rfree | 17.38/20.71% | 19.02/21.42% |
| No. atoms | 10,089 | 10,041 |
| Protein | 9,476 | 9,348 |
| Ligand/ion | 33 | 33 |
| Water | 613 | 684 |
| B-factors | ||
| Protein | 54 | 42 |
| Ligand/ion | 66 | 46 |
| Water | 59 | 47 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.012Å | 0.008Å |
| Bond angles (°) | 1.3° | 1.1° |
*
Data was collected from a single crystal. * Values in parentheses are for highest-resolution shell.