Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 39.17–1.90 (1.97–1.90) |
| Completeness (%) | 99.94 (99.84) |
| No. of reflections, working set | 31811 (3146) |
| No. of reflections, test set | 1594 (164) |
| Final R cryst † | 0.1637 (0.3007) |
| Final R free † | 0.1934 (0.3350) |
| Coordinate error (Å) | 0.25 |
| No. of non-H atoms | |
| Protein | 2319 |
| Ions | 3 |
| Ligands | 68 |
| Waters | 210 |
| Total | 2600 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.03 |
| Average B factor (Å2) | |
| Overall | 44.57 |
| Protein | 45.07 |
| Ligand | 45.66 |
| Water | 52.76 |
| Ramachandran plot | |
| Most favoured (%) | 96.73 |
| Allowed (%) | 2.91 |
| Outliers (%) | 0.36 |
| PDB code | 7ztl |
†
R =
, where R
free was calculated with 5% of the data that were omitted from refinement.