TABLE 4.
Summary of refinement statistics for RNase Sa variants T76W and Y81W
| Y81W | T76W | |
|---|---|---|
| Molecules in asymmetric unit | 2 | 1 |
| Model atom sites | 928/758 | 828 |
| Solvent molecules | 589 | 240 |
 |
1 | — |
| Rfree factor (%) | 16.6 | 16.7 |
| R-factor (%) | 14.6 | 13.0 |
| Average B-values (Å2) | ||
| Protein atoms | 8.02/8.63 | 8.66 |
| Solvent molecules | 24.67 | 23.62 |
 anion |
7.53 | — |
| Wilson plot (Å2) | 10.3 | 9.9 |
| Coordinates ESU (Å) | ||
| Based on R | 0.025 | 0.034 |
| Based on Rfree | 0.026 | 0.036 |
| B-factor restraints | ||
| Main-chain bond (Å2) | 1.179 | 1.003 |
| Main-chain angle (Å2) | 1.804 | 1.560 |
| Side-chain bond (Å2) | 2.068 | 1.790 |
| Side-chain angle (Å2) | 2.912 | 2.543 |
| RMS deviations from ideal values | ||
| Bond distances (Å) | 0.01 | 0.01 |
| Bond angles (°) | 1.478 | 1.428 |
| Chiral centers (Å3) | 0.091 | 0.084 |
| Planar groups (Å) | 0.009 | 0.010 |
| Ramachandran profile | ||
| Most favorable (%) | 92.5/88.8 | 90.0 |
| Additionally allowed (%) | 7.5/11.2 | 10.0 |
| PDB code | 1T2H | 1T2I |