Table 1.
Data collection and refinement statistics
Values in parentheses are for the highest-resolution shell. RMSD, root mean square deviation.
| DAD2C89Q-tolfenamic acid | DAD2C89Q-MNAB | OsD14-MNAB | |
|---|---|---|---|
| PDB code | 6AP6 | 6AP7 | 6AP8 |
| Space group | P1 | P1 | P212121 |
| Cell parameters | |||
| a, b, c (Å) | 36.86, 55.83, 69.23 | 36.68, 48.31, 71.94 | 48.01, 88.43, 119.03 |
| α, β, γ (°) | 95.76, 95.13, 108.46 | 82.67, 86.76, 69.95 | β = ɣ = 90.0 |
| Data set | |||
| λ (Å) | 0.9537 | 0.9537 | 0.9537 |
| Unique reflections | 56,704 | 69,577 | 134,179 |
| Resolution range (Å) | 34.67–1.65 (1.68–1.65) | 45.08–1.51 (1.53–1.51) | 48.01–1.27 (1.29–1.27) |
| Rmerge | 0.09 (0.87) | 0.08 (0.83) | 0.15 (1.99) |
| CC½ | 0.998 (0.648) | 0.998 (0.593) | 0.999 (0.549) |
| I/σ(I) | 10.9 (1.6) | 12.1 (1.6) | 12.0 (1.6) |
| Completeness | 91.2 (89.8) | 95.9 (74.9) | 100.0 (100.0) |
| Multiplicity | 3.9 (3.8) | 4.0 (3.7) | 14.5 (14.3) |
| Bwilson (Å2) | 16.3 | 10.3 | 10.3 |
| Refinement | |||
| Resolution (Å) | 30.42–1.65 (1.69–1.65) | 36.27–1.51 (1.55–1.51) | 44.52–1.27 (1.30–1.27) |
| Reflections | 53,834 | 66,090 | 127,214 |
| Total number of atoms | 4737 | 4738 | 5026 |
| TLS groups | 2 (one for each monomer) | 2 (one for each monomer) | |
| Rwork/Rfree | 16.8/20.0 (28.6/29.8) | 16.4/19.7 (28.0/30.4) | 12.1/15.4 (25.5/27.0) |
| RMSD, bonds (Å)/angles (degrees) | 0.0107/1.45 | 0.0168/1.76 | 0.0205/1.96 |
| Average B-factors (Å2) (protein/water/inhibitor) | 21.6/28.6/12.0 | 18.7/26.3/13.3 | 12.0/28.5/18.6 |
| Ramachandran statistics of φ/ψ angles (%) | |||
| Most favored | 90.5 | 89.6 | 92.7 |
| Additional favored | 9.1 | 10.0 | 6.8 |
| Generously favored | 0.4 | 0.4 | 0.4 |
| Disallowed | 0 | 0 | 0 |