Table 3.
Summary of refinement and structure quality statistics for original and re-refined structures
| Pdb codeO | Wrong ligand | ResolutionO [Å] | R/RfreeO | ClashscoreO | RMSD bonds O [Å] | Pdb codeR | Correct ligand | ResolutionR [Å] | R/RfreeR | ClashscoreR | RMSD bondsR [Å] |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2PDT | FAD | 2.20 | 0.234/0.266 | 21.4 | 0.008 | 6CNY | FMN | 2.10 | 0.163/0.204 | 1.5 | 0.014 |
| 1KWN | TAR | 1.20 | 0.127/0.145 | 4.7 | 0.016 | 6COA | TLA | 1.20 | 0.103/0.117 | 0.6 | 0.011 |
| 1FPX | SAM | 1.65 | 0.218/0.235 | 8.3 | 0.021 | 6CIG | SAH | 1.65 | 0.146/0.174 | 4.2 | 0.013 |
| 4RK3 | GOL | 1.80 | 0.157/0.200 | 1.4 | 0.019 | 6CHK | TRS | 1.80 | 0.140/0.190 | 0.7 | 0.014 |
Note: All four re-refined structures were re-deposited in the PDB to supersede the original entries.
OOriginal deposit.
RAfter re-refinement.