Table 2. Refinement and model statistics for PaFPPS and enzymeligand complexes.
| Data set | Native | Ibandronate | KM10833 | SPB02696 | GPP | GPP + SPB02696 |
|---|---|---|---|---|---|---|
| Resolution () | 1.55 | 1.85 | 1.85 | 1.90 | 1.87 | 1.55 |
| R work/R free | 0.151/0.204 | 0.202/0.242 | 0.175/0.222 | 0.188/0.241 | 0.205/0.251 | 0.162/0.195 |
| No. of atoms | ||||||
| Total | 4684 | 4742 | 4560 | 4793 | 4553 | 4808 |
| Protein | 4125 | 4068 | 4094 | 4134 | 4084 | 4166 |
| Ligand/ion | 0 | 104 | 67 | 50 | 53 | 72 |
| Water | 559 | 570 | 429 | 609 | 416 | 570 |
| R.m.s.d.s | ||||||
| Bond lengths () | 0.015 | 0.016 | 0.018 | 0.016 | 0.018 | 0.018 |
| Bond angles () | 1.608 | 1.764 | 1.775 | 1.662 | 1.864 | 1.894 |
| B factors (2) | ||||||
| Overall | 22.4 | 26.1 | 22.2 | 22.3 | 20.4 | 18.8 |
| Protein | 21.7 | 25.3 | 21.7 | 21.5 | 20.0 | 18.0 |
| Ligands | 26.5 | 49.6 | 40.5 | 24.0 | 30.2 | |
| Waters | 36.9 | 34.1 | 27.8 | 31.1 | 28.3 | 29.4 |
| Ramachandran plot | ||||||
| Favoured (%) | 99.1 | 99.1 | 98.9 | 98.9 | 98.9 | 99.1 |
| Outliers (%) | 0.0 | 0.0 | 0.2 | 0.0 | 0.0 | 0.0 |