Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 36.72–2.19 (2.25–2.19) |
| Completeness (%) | 94.5 (80.9) |
| No. of reflections, working set | 27392 (2317) |
| No. of reflections, test set | 1895 (165) |
| Final R cryst † | 0.189 (0.245) |
| Final R free † | 0.221 (0.254) |
| No. of non-H atoms | |
| Protein | 2938 |
| Ions (Na+, Zn2+, PO4 3−) | 8 |
| Ligand | 25 |
| Water | 182 |
| Total | 3153 |
| R.m.s. deviations | |
| Bonds (Å) | 0.016 |
| Angles (°) | 1.8 |
| Average B factors (Å2) | |
| Protein | 30 |
| Ions (Na+, Zn2+, PO4 3−) | 36 |
| Ligand | 58 |
| Water | 35 |
| Ramachandran plot‡ | |
| Most favoured (%) | 97.9 |
| Allowed (%) | 2.1 |
†
R
cryst = 
; R
free is the R factor for a selected subset of the reflections that was not included in refinement calculations.
‡
Ramachandran plot calculated using MolProbity (Chen et al., 2010 ▸).