Table 1.
Data collection and refinement statistics
| CHK2-KD/MgADP | CHK2-KD/DBQ | |
|---|---|---|
| Data collection | ||
| Space group | P3221 | P3221 |
| Cell dimensions | ||
| a, b, c (Å) | 90.87, 90.87, 92.91 | 88.65, 88.65, 88.90 |
| α, β, γ (deg) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 40.83–2.25 (2.31–2.25)a | 39.65–2.70 (2.85–2.70) |
| Rmerge | 0.076 (0.474) | 0.067 (0.533) |
| Mn I/σI | 16.5 (3.2) | 16.0 (2.8) |
| Completeness (%) | 100 (100) | 98.7 (100) |
| Redundancy | 5.5 (5.6) | 4.3 (4.3) |
| Refinement | ||
| Resolution (Å) | 2.25 | 2.70 |
| No. of reflections | 20 374 | 10 709 |
| Rwork/Rfree | 0.20/0.24 | 0.21/0.27 |
| No. of atoms | ||
| Protein | 2271 | 2153 |
| Ligand/ion | 1(Cl−), 2(Mg2+), 4(NO3−), 27(ADP) | 1(Mg2+), 4(NO3−), 18 (DBQ) |
| Water | 156 | 44 |
| B-factors | ||
| Protein | 46.6 | 55.0 |
| Ligand/ion | 43.5(Cl−), 48.1(Mg2+), 40.0(NO3−), 42.3(ADP) | 65.8(Mg2+), 74.0(NO3−), 48.6(DBQ) |
| Water | 47.6 | 63.2 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.02 | 0.02 |
| Bond angles (deg) | 1.73 | 2.23 |
| aHighest resolution shell is shown in parenthesis. | ||