TABLE 1.
Data collection and refinement statistics
| Brd4 BD1 | Brd4 BD1 with H3-K(ac)14 peptide GGK(ac)APRKQ | Brd4 BD2 | Brd4 BD2 with H3-K(ac)14 peptide GGK(ac)APRKQ | |
|---|---|---|---|---|
| Data collection | ||||
| Beam line | SLS X10SA | SLS X10SA | SLS X10SA | SLS X10SA |
| Wavelength [Å] | 1.00 | 1.00 | 0.97642 | 0.97886 |
| Space group | P212121 | P212121 | P21212 | P21212 |
| Unit cell a, b, c [Å] α, β, γ [°] | a = 34.01, b = 47.44, c = 78.02, α = β = γ = 90° | a = 36.13, b = 47.03, c = 77.25, α = β = γ = 90° | a = 52.06, b = 73.05, c = 32.30, α = β = γ = 90° | a = 52.10, b = 73.15, c = 32.16, α = β = γ = 90° |
| Resolution range [Å]a | 19.6–1.55 (1.6–1.55) | 19.7–1.80 (1.9–1.8) | 19.5–1.20 (1.25–1.2) | 19.5–1.20 (1.25–1.2) |
| Total observations | 146 605 (13 213) | 97 615 (14 698) | 195 195 (20 535) | 365 947 (40 606) |
| Unique reflections | 18 865 (1 668) | 12 652 (1857) | 39 272 (4460) | 37 336 (4 265) |
| Rmergeb [%] | 8.2 (43.6) | 6.8 (42.9) | 8.0 (41.5) | 5.2 (23.1) |
| Multiplicity | 7.7 (7.9) | 7.7 (7.9) | 5.0 (4.6) | 9.8 (9.5) |
| Mean I/σI | 15.4 (5.1) | 16.5 (4.7) | 20.4 (4.0) | 23.4 (6.9) |
| Completeness [%] | 99.4 (99.5) | 99.4 (99.9) | 99.9 (100.0) | 95.2 (96.3) |
| Refinement | ||||
| Total number of atoms | 1177 | 1200 | 1231 | 1194 |
| Model contents | mol A: MG-S42-T166 1 glycerol 1 ethylene glycol 111 water molecules | mol A: MG-S42-T166 mol B: GGK(ac)A 1 ethylene glycol 104 water molecules | mol A: GAMG-S349-D460 3 ethylene glycol 2 β-mercaptoethanol 219 water molecules | mol A: GAMG-S349-D460 2 ethylene glycol 2 β-mercaptoethanol 223 water molecules |
| Solvent content (%) | 40 | 42 | 30 | 33 |
| Rfactorc (%) | 18.4 (23.9) | 19.6 (29.1) | 11.6 (15.3) | 11.6 (13.3) |
| Rfreed (%) | 22.0 (25.2) | 25.9 (30.8) | 14.5 (20.9) | 15.0 (14.4) |
| R.m.s. bonds [Å] | 0.026 | 0.021 | 0.030 | 0.034 |
| R.m.s. angles [Å] | 2.238 | 1.957 | 2.525 | 2.359 |
| <B> overall [Å2] | 24.6 | 41.1 | 15.5 | 15.8 |
| <B> BD [Å2] | 23.4 | 38.7 | 12.4 | 12.5 |
| <B> water [Å2] | 35.6 | 47.3 | 30.0 | 29.8 |
| Ramachandran plot | Most favored: 91.8% | Most favored: 88.4% | Most favored: 93.3% | Most favored: 94.2% |
| Allowed: 8.2% | Allowed: 11.6% | Allowed: 5.8% | Allowed: 5.8% | |
| Disallowed: 1% | ||||
| PDB accession code | 3JVJ | 3JVK | 3JVL | 3JVM |
a Values in parentheses correspond to the highest resolution shell.
bRmerge = Σ(|I − <I>|)/Σ(I), where I and <I> are the observed and mean intensities of all observations of a reflection, including its symmetry-related equivalents.
c Rfactor = Σhkl||Fobs| − |Fcalc||/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors of reflection hkl.
d Rfree was calculated from a randomly selected subset of the reflections (5%) that were omitted during refinement.