Table 1.
Structural Refinement and Data Collection
| CLK1 | CLK3 | |
|---|---|---|
| Data Collection | ||
| PDB code | 1Z57 | 2EU9 |
| Ligand | Debromohymenialdisine | None |
| Space group | C2 | C2 |
| Cell dimensions [Å] | a = 92.27, b = 64.43, c = 80.12 | a = 108.72, b = 45.06, c = 84.01 |
| α, β, γ | β = 119.19 | β = 115.23 |
| Resolution [Å] | 1.7 | 1.53 |
| Unique observations | 45196 | 55697 |
| Completenessa [%] | 95 (82) | 99.8 (94) |
| Redundancya | 5.26 (1.77) | |
| Rmergea | 0.095 (0.25) | 0.057 (0.37) |
| Refinement | ||
| Resolution [Å] | 60-1.7 | 60-1.53 |
| Rwork / Rfree [%] | 14.0 / 18.6 | 20.1 / 17.1 |
| Atoms (P/L/W/)b | 2692/ 18 /401 | 2848/ 0/ 347 |
| B-factors (P/L/W/)b [Å2] | 21.3/ 13.9 /34 | 19.6/ — /29.1 |
| Rmsd bonds [Å] | 0.015 | 0.019 |
| Rmsd angles [°] | 1.591 | 1.743 |
| Ramachandran | ||
| Favored [%] | 98.3 | 99.7 |
| Allowed [%] | 1.3 | 0.0 |
| Disallowed | 0.3 | 0.3 |
a
Values in parentheses correspond to the highest resolution shell.
b
(P/L/W) represents protein/ligand/water.