Table 4.
Summary of the Data Collection and Refinement Statistics for the ATAD2B Bromodomain in Complex with C-38
| (collection on a single crystal) PDB code | ATAD2B/compound 38 6VEO |
|---|---|
| data collection | |
| space group | P6122 |
| cell dimensions | |
| a, b, c (Å) | 76.358, 76.358, 102.312 |
| α, β, γ (deg) | 90, 90, 120 |
| resolution (Å) | 19.55–2.4 (2.486–2.4a) |
| R-pim (%) | 1.997 (17.07) |
| CC1/2 | 1 (0.909) |
| mean I/σ(I) | 21.51 (3.95) |
| completeness (%) | 99.61 (100.0) |
| redundancy | 2.0 (2.0) |
| refinement | |
| resolution (Å) | 19.55–2.4 |
| no. unique reflections | 7332 (709) |
| Rwork/Rfree | 19.29/25.48 |
| no. atoms | |
| protein | 1138 |
| ligand/ion | 46 |
| waters | 100 |
| average B-factors (Å2) | |
| protein | 43.9 |
| ligands/ions | 51.9 |
| water | 47.8 |
| R.M.S. deviations | |
| bond lengths (Å) | 0.005 |
| bond angles (deg) | 0.55 |
| Ramachandran plot (%) | |
| favored | 97.76 |
| alowed | 2.24 |
| outliers | 0 |
| clash score | 2.98 |
a
Highest resolution shell is shown in parentheses.