Table 1.
New model structures derived from numerical phase diagrams further investigated by MC simulations
| Geometry | NRL (bp) | ψ (°) | α (°) | γ (°) | β (°) | Emax (kBT) | Fiber type [Nstack, Nstep] | Diameter (nm) | Linear mass density (nucleosomes/11 nm fiber) |
|---|---|---|---|---|---|---|---|---|---|
| CL | 169 | 25 | 17.7 | −17.7 | 175 | 6 | [2, 1] | 27.8 ± 0.5 | 2.89 ± 0.06 |
| ID | 187 | 117.5 | 117.5 | 0 | 295 | 6 | — | 30.9 ± 0.15 | 7.1 ± 0.23 |
| ID | 187 | 125 | 117.5 | −54.23 | 355 | 6 | [6, 1] | 31.3 ± 0.25 | 7.8 ± 0.25 |
| ID | 197 | 130 | 117.5 | −70.89 | 355 | 6 | [6, 1] | 35.9 ± 0.7 | 8.1 ± 0.6 |
| ID | 207 | 133 | 117.5 | −79.54 | 23 | 6 | — | — | — |
| ID | 207 | 133 | 117.5 | −79.54 | 23 | 9 | [7, 1], [8, 1], [9, 1] | 45 ± 1.21 | 9.9 ± 1.25 |
| ID | 207 | 133 | 117.5 | −79.54 | 23 | 12 | [7, 1], [8, 1] | 45.4 ± 0.42 | 12.8 ± 0.37 |
The remaining parameters of the six-angle model correspond to the values in Table S2. The values (mean and standard deviation) for the diameter and linear mass density were computed from the statistical ensemble in thermal equilibrium. The ID structure with ψ = 117.5 and β = 295 exhibited no distinct nucleosome stacking, and no fiber structure was achieved for the ID geometry with NRL = 207 bp and Emax = 6 kBT.