Table 2. Final refinement statistics for PDT crystallized with 8,9-dihydro-9-oxoimidazo[2,1-b]purine.
| Parameters | Values | ||
| Resolution (Å) | 2.1 | ||
| Number of protein atoms | 3844 | ||
| Number of water molecules | 300 | ||
| Number of ligand atoms | 44 | ||
| Root mean square deviation from ideal geometry | |||
| bonds (Å) | 0.004 | ||
| angles (deg) | 0.852 | ||
| R factora (%) | 19.52 | ||
| R free b (%) | 22.9 | ||
| Ramachandran plot | |||
| most favored region (%) | 86.8 | ||
| additionally allowed regions (%) | 12.5 | ||
| generously allowed regions (%) | 0.2 | ||
| disallowed regions (%) | 0.5 | ||
a
R factor = Σ hkl||Fobs |−k|Fcal||/Σ hkl|Fobs| where Fobs and Fcal are observed and calculated structure factors, respectively.
b
For R free the sum is extended over a subset of reflections (5%) excluded from all stages of refinement.