Table 2. Refinement statistics for the Frh heterotrimer.
Reference restraints were generated for the FrhA and FrhG subunits using PDB entries 3ze6 and 3uqy, respectively. Secondary-structure hydrogen-bond and helical fragment restraints were generated for the complete heterotrimer. After 20 cycles of restrained refinement, the restraints were regenerated and applied for a second set of 20 cycles.
| Pre-refinement | Post-refinement | |
|---|---|---|
| FSCaverage | 0.78 | 0.82 |
| R factor (weighted, overall) | 0.34 | 0.31 |
| Average B factor (2) | n.d. | 96.5 |
| R.m.s.d., bonds () | 0.017 | 0.007 |
| R.m.s.d., angles () | 2.40 | 1.91 |
| MolProbity score (percentile) | 3.9 (30th) | 2.91 (91st) |
| Clashscore, all atoms (percentile) | 118.3 (5th) | 13.9 (97th) |
| Good rotamers (%) | 64.5 | 88.3 |
| Ramachandran outliers (%) | 0.11 | 1.35 |