Table 1.
Data collection and refinement statistics
| Ct Kti12 1–254 | Ct Kti12 1–254 (phasing) | |
|---|---|---|
| PDB ID | 6QP0 | - |
| Data collection | ||
| Beam line | BESSY II, MX14–2 | BESSY II, MX14–2 |
| Wave length (Å) | 0.982 | 1.645 |
| Space group | P31 2 1 | P31 2 1 |
| Cell dimensions (Å) | 71.02 71.02 88.57 90 90 120 | 72.21 72.21 89.20 90 90 120 |
| Resolution (Å)a,b | 50–2.4 (2.48–2.4) | 50–2.1 (2.15–2.1) |
| Unique reflections | 10 334 (723) | 29 320 (2087) |
| Completeness (%) | 99.5 (95.0) | 96.1 (92.0) |
| Redundancy | 7.9 (4.8) | 20.7 (20.4) |
| Rsym | 0.15 (0.886) | 0.15 (3.06) |
| I/σ(I) | 12.3 (1.98) | 14.97 (1.02) |
| Iodine atoms per ASU | 0 | 6 |
| Structure refinement | ||
| Working set reflections | 10 300 | |
| Test set reflections | 517 | |
| Resolution (Å) | 35.5–2.4 | |
| Number of protein atoms | 1526 | |
| Number of ligand | 44 | |
| Number of solvent molecules | 46 | |
| R work/Rfree | 0.239/0.275 | |
| Average B factor (Å2) | ||
| Overall | 49.9 | |
| Protein | 50.1 | |
| Ligand | 55.3 | |
| Solvent | 36.7 | |
| RMSD values | ||
| Bond lengths (Å) | 0.0017 | |
| Bond angles (°) | 0.61 | |
| Ramachandran-plot analysis | ||
| Most favored regions (%) | 96.67 | |
| Allowed regions (%) | 3.33 | |
| Disallowed regions (%) | 0 | |
aValues in parentheses are for the highest-resolution shell.
bResolution limits according to an I/σ of 2 are 2.7 Å for the native ChKti12 dataset.