Table 2.
Summary of crystallographic information
| Structure | Human Nudt16 + FAD | Free human Nudt16 |
|---|---|---|
| Data Collection | ||
| Space group | P32 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 64.7, 64.7, 77.8 | 85.7, 137.9, 55.0 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 |
| Resolution (Å)a | 45.5–2.7 (2.87–2.7) | 46.3–2.3 (2.44–2.3) |
| Rmerge (%) | 9.6 (70.5) | 6.6 (76.5) |
| CC1/2 | 0.996 (0.602) | 0.998 (0.746) |
| I/σI | 11.4 (1.6) | 10.5 (1.4) |
| Completeness (%) | 99.5 (99.7) | 97.6 (95.3) |
| No. of reflections | 9929 | 28854 |
| Redundancy | 4.3 (4.4) | 4.1 (4.2) |
| Refinement | ||
| Resolution (Å) | 45.5–2.7 (2.77–2.7) | 46.3–2.3 (2.39–2.3) |
| Rwork (%) | 15.9 (38.9) | 22.4 (37.6) |
| Rfree (%) | 23.2 (47.6) | 28.7 (46.3) |
| Number of atoms | 2641 | 5088 |
| Protein | 2524 | 5030 |
| Ligand/Ion | 80 | 2 |
| Water | 37 | 56 |
| B-factors (Å2) | 61.1 | 63.9 |
| Protein | 61.0 | 64.0 |
| Ligand | 69.7 | 55.2 |
| Water | 48.8 | 54.4 |
| r.m.s.d. | ||
| Bond lengths (Å) | 0.007 | 0.010 |
| Bond angles (°) | 1.5 | 1.2 |
| Ramachandran plot | ||
| Favored (%) | 88.4 | 93.6 |
| Allowed (%) | 11.0 | 6.1 |
| Outliers (%) | 0.6 | 0.3 |
aThe numbers in parentheses are for the highest resolution shell.