Table 3. Structure refinement and model validation.
Values in parentheses are for the outer shell.
| Refinement software | REFMAC v.5.5.0109 |
| Refinement on | F |
| Resolution range () | 23.971.40 (1.4351.40) |
| No. of reflections used in refinement | 11533 (826) |
| No. of reflections above cutoff in final cycle | 11533 (826) |
| Final overall R factor | 0.146 |
| Atomic displacement model | Anisotropic |
| Overall average B factor (2) | 17.8 |
| No. of protein atoms | 443 |
| No. of ligand atoms | 24 |
| No. of solvent atoms | 59 |
| Total No. of atoms | 526 |
| Bulk-solvent model | Mask |
| Final R work | 0.144 (0.525) |
| No. of reflections for R free | 626 (42) |
| Final R free | 0.164 (0.565) |
| Ramachandran plot analysis | |
| Most favoured regions (%) | 100 |
| Additionally allowed regions (%) | 0 |
| Generously allowed regions (%) | 0 |
| Disallowed regions (%) | 0 |