Table 1. Data collection and refinement statistics.
| apo CaMKI320 | CaMKI320-ATP | CaMKI315-ATP | CaMKI293-ATP | |
| Data collection | ||||
| Space group | C2 | P63 | P63 | P41212 |
| a (Å) | 91.1 | 83.1 | 83.4 | 65.7 |
| b (Å) | 67.7 | 83.1 | 83.4 | 65.7 |
| c (Å) | 56.1 | 153.0 | 153.4 | 139.9 |
| α, β, γ (°) | 90, 99.8, 90 | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 |
| Resolution (Å) | 50.0-2.60 | 50.0-2.40 | 50.0-2.20 | 50.0-2.70 |
| (2.69-2.60)* | (2.49-2.40) | (2.28-2.20) | (2.80-2.70) | |
| R merge (%) | 12.1 (29.3) | 6.3 (49.8) | 7.2 (43.7) | 5.2 (42.5) |
| <I/σI)> | 11.4 (3.9) | 19.1 (2.6) | 22.4 (3.6) | 33.6 (4.9) |
| Completeness (%) | 88.6 (100.0) | 99.9 (100.0) | 99.1 (99.4) | 99.4 (99.8) |
| Redundancy | 4.1 (4.4) | 4.7 (4.7) | 5.5 (5.5) | 7.5 (6.5) |
| Refinement | ||||
| No. reflections | 8,749 | 22,205 | 28,786 | 8,457 |
| R work/R free (%) | 25.1/29.9 | 21.1/24.9 | 19.8/24.8 | 22.1/24.6 |
| No. atoms | ||||
| Protein | 2,227 | 4,410 | 4,189 | 2,003 |
| Ligand | 2 | 2 | 1 | |
| Water | 58 | 136 | 135 | 79 |
| RMSD | ||||
| Bond lengths (Å) | 0.005 | 0.006 | 0.009 | 0.016 |
| Bond angles (°) | 0.9 | 1.2 | 1.3 | 1.4 |
| Luzatti coordinate error (Å) | 0.38 | 0.42 | 0.32 | 0.39 |
| Ramachandran plot (%) | ||||
| Most favored | 89.3 | 90.4 | 91.6 | 90.9 |
| Allowed | 10.3 | 9.2 | 7.8 | 8.6 |
| Generously allowed | 0.4 | 0.4 | 0.6 | 0.5 |
*
Values in parentheses are for highest-resolution shell.