Table 1.
Crystal structure of TLK2 kinase domain, data collection and refinement statistics
| Data collection | TLK2 crystal, PDB: 5O0Y |
|---|---|
| Wavelength (Å) | 1 |
| Resolution range (Å) | 72.76–2.86 (2.963–2.86) |
| Space group | P 213 |
| Unit cell (Å), ° | a = b = c = 126.02; α = β = γ = 90 |
| Total reflections | 31,396 (3094) |
| Unique reflections | 15,698 (1547) |
| Multiplicity | 2.0 (2.0) |
| Completeness (%) | 99.97 (100) |
| Mean I /sigma (I) | 13.12 (0.54) |
| Wilson B-factor | 97.07 |
| R-merge | 0.032 (1.29) |
| R-mean | 0.045 (1.82) |
| CC1/2 | 0.999 (0.26) |
| CCa | 1 (0.64) |
| Refinement | |
| Reflections used in refinement | 15,694 (1547) |
| Reflections used for R-free | 790 (76) |
| R-work | 0.20 (0.36) |
| R-free | 0.22 (0.35) |
| Number of non-hydrogen atoms | 2390 |
| Macromolecules | 2359 |
| Ligands | 31 |
| Protein residues | 288 |
| RMS (bonds) (Å) | 0.01 |
| RMS (angles) ° | 1.64 |
| Ramachandran favoured (%) | 93.1 |
| Ramachandran allowed (%) | 5.9 |
| Ramachandran outliers (%) | 1.0 |
| Rotamer outliers (%) | 3.8 |
| Clashscore | 2.5 |
| Average B-factor | 104.84 |
| Macromolecules | 86.33 |
| Ligands | 125.26 |
| Number of TLS groups | 1 |
Statistics for the highest-resolution shell are shown in parentheses
aFriedel mates were averaged when calculating reflection statistics