Table 1. Measured quantities for the NCP simulations conducted in this study.
| Modification | Initial tails | Rg (Å) | ΔGDNA-tail (kcal/mol) | % Helicity | % Sheet | Solvent exposed area (Å2) |
|---|---|---|---|---|---|---|
| Unmodified | 1KX5 | 24.8 ± 0.6 | −76.8 ± 6.2 | 6.1% | 2.3% | 2514 ± 61 |
| linear | 25.1 ± 0.6 | −62.5 ± 7.1 | 6.8% | 4.0% | 2674 ± 83 | |
| MODELLER | 25.6 ± 0.6 | −73.1 ± 6.6 | 3.0% | 2.3% | 2680 ± 62 | |
| Total | 25.2 ± 0.3 | −70.8 ± 4.0 | 5.3% | 2.9% | 2623 ± 42 | |
| H3K4me3 | 1KX5 | 25.0 ± 0.5 | −82.2 ± 5.8 | 4.7% | 0.5% | 2562 ± 83 |
| linear | 24.9 ± 0.4 | −76.3 ± 7.1 | 5.0% | 1.1% | 2697 ± 76 | |
| MODELLER | 26.1 ± 0.6 | −57.6 ± 5.3 | 7.8% | 3.3% | 2888 ± 60 | |
| Total | 25.3 ± 0.3 | −72.0 ± 4.0 | 5.8% | 1.7% | 2716 ± 48 | |
| quadAc | 1KX5 | 26.5 ± 0.5 | −54.8 ± 2.8 | 5.3% | 3.2% | 2914 ± 62 |
| Linear | 25.5 ± 0.6 | −53.8 ± 5.9 | 5.0% | 2.9% | 3002 ± 68 | |
| MODELLER | 26.4 ± 0.4 | −47.6 ± 4.3 | 7.3% | 3.9% | 2867 ± 78 | |
| Total | 26.1 ± 0.3 | −52.1 ± 2.7 | 5.9% | 3.3% | 2928 ± 42 | |
| 4xK-Q | 1KX5 | 26.0 ± 0.4 | −59.3 ± 4.3 | 6.6% | 1.4% | 2666 ± 58 |
| Linear | 24.6 ± 0.5 | −52.3 ± 5.1 | 6.1% | 3.7% | 2736 ± 44 | |
| MODELLER | 25.4 ± 0.5 | −57.6 ± 5.3 | 4.5% | 3.3% | 2733 ± 71 | |
| Total | 25.3 ± 0.3 | −55.2 ± 2.9 | 5.7% | 2.8% | 2712 ± 34 | |
| H3K4me3/4xK-Q | 1KX5 | 25.5 ± 0.5 | −65.4 ± 5.6 | 8.0% | 0.9% | 2744 ± 55 |
| Linear | 25.3 ± 0.5 | −57.3 ± 5.6 | 5.9% | 3.7% | 2798 ± 88 | |
| MODELLER | 26.6 ± 0.5 | −50.3 ± 6.1 | 3.6% | 4.3% | 2784 ± 59 | |
| Total | 25.8 ± 0.3 | −57.7 ± 2.7 | 5.8% | 2.9% | 2775 ± 40 | |
| H3K4me3/3xR-A | 1KX5 | 25.3 ± 0.6 | −55.1 ± 3.9 | 7.8% | 1.9% | 2461 ± 52 |
| Linear | 25.1 ± 0.6 | −38.9 ± 3.9 | 10.6% | 1.7% | 2567 ± 79 | |
| MODELLER | 25.7 ± 0.6 | −41.4 ± 4.2 | 8.0% | 2.4% | 2574 ± 60 | |
| Total | 25.4 ± 0.6 | −45.7 ± 2.7 | 8.8% | 2.0% | 2534 ± 39 |