Table 2. Structure solution and refinement for F(M197)H RC.
Values in parentheses are for the highest resolution shell.
| One crystal, 100 K | Multi-crystal, RT | |
|---|---|---|
| PDB code | 7od5 | 7p2c |
| Resolution range (Å) | 46.07–2.10 (2.15–2.10) | 47.05–2.04 (2.06–2.04) |
| Completeness (%) | 99.95 (99.0) | 99.92 (100.0) |
| σ Cutoff [F > σ(F)] | 1.36 | 1.34 |
| No. of reflections, working set | 71233 (4524) | 81233 (2610) |
| No. of reflections, test set | 2101 (138) | 4079 (133) |
| Final R cryst (%) | 18.05 (25.05) | 20.24 (31.02) |
| Final R free (%) | 22.07 (31.56) | 22.90 (33.15) |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.007 | 0.007 |
| Angles (°) | 0.903 | 0.929 |
| Average B factors (Å2) | ||
| Protein | 40.0 | 41.57 |
| Ligand | 44.9 | 47.65 |
| Water | 40.5 | 38.86 |
| Calculated DPI (Å) | 0.156 | 0.149 |
| Maximal estimated error (Å) | 0.096 | 0.093 |
| Ramachandran plot | ||
| Most favored (%) | 97.92 | 97.43 |
| Allowed (%) | 2.08 | 2.57 |