Table 2.
Summary of Data Refinement Statistics
| SelMet HMPDdc | |
| Resolution (Å) | 50.00 - 1.90 |
| # of protein atoms | 1852 |
| # of metal atoms | 1 |
| # of water atoms | 205 |
| Reflections in working set | 16904 |
| Reflections in test set | 906 |
| R factora (%) | 19.6 |
| Rfreeb (%) | 24.1 |
| Rmsd from ideals | |
| Bonds (Å) | 0.0058 |
| Angles (°) | 1.1 |
| Avg B factor (Å2) | 30.3 |
| Ramachandran Plot | |
| Most favored (%) | 88.8 |
| Additionally allowed (%) | 10.7 |
| Generously allowed (%) | 0.5 |
| Disallowed (%) | 0.0 |
a
R factor = Σhkl | | Fobs | - k | Fcal | | / Σhkl | Fobs | where Fobs and Fcal are observed and calculated structure factors, respectively.
b
For Rfree the sum is extended over a subset of reflections (10%) excluded from all stages of refinement.