Table 1.
Summary of crystallographic analysis
| Nek2ADP | Nek2-T175AATPγS | Nek2-T175AApo | |
|---|---|---|---|
| Crystals | |||
| Space group | C2 | C2 | C2 |
| Lattice constants | |||
| a(Å) | 99.47 | 99.60 | 99.74 |
| b (Å) | 57.10 | 57.06 | 56.96 |
| c (Å) | 80.21 | 80.80 | 80.61 |
| β (°) | 132.99 | 133.45 | 133.36 |
| Data collection | |||
| X-ray source | European Synchrotron Radiation Facility 14.2 | European Synchrotron Radiation Facility 14.1 | DIAMOND I03 |
| Resolution range (Å) (highest-resolution shell values) | 26.23–1.55 (1.63–1.55) | 49–2.40 (2.53–2.40) | 58.6–2.33 (2.46–2.33) |
| Unique reflections | 45,663 (5161) | 12,943 (1884) | 12,969 (1453) |
| Completeness (%) | 95.6 (74.5) | 99.2 (99.2) | 91.3 (72.3) |
| Multiplicity | 3.6 (2.8) | 2.5 (2.5) | 3.7 (3.6) |
| Rmerge (%) | 4.8 (32.4) | 9.7 (19.9) | 10.8 (35.9) |
| I/σ(I) | 15.8 (3.1) | 3.9 (2.9) | 6.1 (2.0) |
| Refinement | |||
| Resolution range (Å) | 24.74–1.55 | 49–2.40 | 58.6–2.33 |
| No. of amino acids | 266 | 271 | 263 |
| No. of water molecules | 355 | 166 | 120 |
| No. of Mg ions | 1 | 1 | – |
| No. of Cl ions | – | 1 | – |
| No. of ethylene glycol molecules | 4 | – | – |
| Name of ligand bound to active site | ADP | ATPγS | – |
| R-factor (%) | 17.21 | 18.3 | 19.5 |
| Rfreea (%) | 19.01 | 24.5 | 25.4 |
| Ramachandran plot (%) | |||
| Most favored | 91.5 | 90.9 | 91.4 |
| Allowed | 8.5 | 9.1 | 8.6 |
| Generously allowed | 0.0 | 0.0 | 0.0 |
| Forbidden | 0.0 | 0.0 | 0.0 |
a
Free R-factor was computed using 5% of the data assigned randomly and is the same for all three structures.27