Table 1.
Diffraction data collection and refinement statistics for BRD4 BD1 in complex with acetylated SARS-CoV-2 E peptides.
| BRD4-BD1 in complex with monoacetylated SARS-CoV-2 EK63ac peptide | BRD4-BD1 in complex with diacetylated SARS-CoV-2 EK53ac/K63ac peptide | |
|---|---|---|
| Data Collection | ||
| Space group | C 2 2 21 | P 21 |
| Wavelength (Å) | 1.54 | 1.54 |
| Resolution (Å) | 50.0–2.68 (2.81–2.68)* | 48.11–2.60 (2.72–2.60)* |
| Unit-cell dimensions | ||
| a, b, c (Å) | 78.5, 91.4, 100.3 | 49.32, 96.22, 78.95 |
| α, β, γ | 90.0, 90.0, 90.0 | 90.00, 94.37, 90.00 |
| No. of measured reflections | 49963 | 41616 |
| No. of unique reflections | 10316 (1316) | 22330 (2702) |
| Multiplicity | 4.8 (4.4) | 1.9 (1.8) |
| I/σ | 14.6 (3.5) | 5.7 (1.6) |
| Completeness (%) | 98.9 (96.4) | 98.5 (98.0) |
| Rsym# (%) | 8.6 (49.7) | 11.9 (40.4) |
| No. of molecules in ASU | 2 | 4 |
| Matthew’s coefficient (Å3 Da−1) | 2.76 | 2.75 |
| Solvent content (%) | 55.4 | 55.3 |
| Refinement | ||
| Rwork/Rfree (%) | 21.6/27.6 (33.8/38.1) | 24.3/29.2 (32.2/40.9) |
| No. of atoms | 2021 | 4996 |
| Protein | 1960 | 4758 |
| Water | 61 | 238 |
| B-factors (Å2) | 4.0.89 | 25.34 |
| Protein | 41.12 | 25.52 |
| Water | 33.69 | 21.68 |
| R.M.S.D | ||
| Bond lengths (Å) | 0.003 | 0.004 |
| Bond angles (°) | 0.58 | 0.73 |
| Ramachandran favored (%) | 97.8 | 98.0 |
| Ramachandran allowed (%) | 2.2 | 2.0 |
| Ramachandran outliers | 0 | 0 |
| Clashscore | 3.32 | 6.72 |
*
Values in parentheses are for the highest resolution shell (Å).
#
Rsym = ∑|Iobs-Iavg|/Iavg, where Iobs is intensity of any given reflection and Iavg is the weighted mean I.