Data collection and refinement statistics of crystal structures
| Criteria | ctRsa4 | scRsa4 | scRsa4 + scNsa2 peptide |
| Data collection | |||
| Space group | P1 | I 222 | C2 |
| Cell dimensions | |||
| α, β, χ (Å) | 48.15, 48.83, 58.63 | 96.87, 108.47, 261.91 | 198.58, 96.49, 196,45 |
| α, β, γ (°) | 67.47, 88.39, 62.65 | 90, 90, 90 | 90, 115.45, 90 |
| Resolution (Å) | 42.07–1.80 (1.90–1.80)a | 43.61–2.80 (2.90–2.80)a | 48.98–3.20 (3.30–3.20)a |
| Rmerge | 0.044 (0.284) | 0.094 (0.472) | 0.168 (0.875) |
| I/σI | 6.7 (2.5) | 7.7 (2.2) | 15.6 (3.1) |
| Completeness (%) | 94.7 (93.3) | 97.3 (98.6) | 100 (100) |
| Redundancy | 1.8 (1.8) | 1.9 (1.9) | 11.4 (11.5) |
| Refinement | |||
| Resolution (Å) | 43.02–1.80 | 43.61–2.80 | 48.98–3.20 |
| No. reflections | 37783 | 33498 | 55659 |
| Rwork/Rfree | 0.1678/0.2127 | 0.2017/0.2549 | 0.2184/0.2571 |
| No. atoms | |||
| Protein | 3848 | 7219 | 23533 |
| Water | 432 | 142 | |
| B-factors | 47.10 | ||
| Protein | 32.80 | 27.80 | |
| Water | 39.10 | 0.010 | 17.80 |
| Rms deviations | 1.397 | ||
| Bond lengths (Å) | 0.004 | 0.002 | |
| Bond angles (°) | 0.87 | 0.64 | |
| Validation | |||
| Ramachandran plot (%) | |||
| Favored | 96.5 | 90.5 | 96.2 |
| Allowed | 3.5 | 7.5 | 3.7 |
| Outliers | 0.0 | 2 | 0.1 |
| MolProbity clash score | 4.20 | 8.55 | 5.46 |
| Criteria | ctRsa4 | scRsa4 | scRsa4 + scNsa2 peptide |
| Data collection | |||
| Space group | P1 | I 222 | C2 |
| Cell dimensions | |||
| α, β, χ (Å) | 48.15, 48.83, 58.63 | 96.87, 108.47, 261.91 | 198.58, 96.49, 196,45 |
| α, β, γ (°) | 67.47, 88.39, 62.65 | 90, 90, 90 | 90, 115.45, 90 |
| Resolution (Å) | 42.07–1.80 (1.90–1.80)a | 43.61–2.80 (2.90–2.80)a | 48.98–3.20 (3.30–3.20)a |
| Rmerge | 0.044 (0.284) | 0.094 (0.472) | 0.168 (0.875) |
| I/σI | 6.7 (2.5) | 7.7 (2.2) | 15.6 (3.1) |
| Completeness (%) | 94.7 (93.3) | 97.3 (98.6) | 100 (100) |
| Redundancy | 1.8 (1.8) | 1.9 (1.9) | 11.4 (11.5) |
| Refinement | |||
| Resolution (Å) | 43.02–1.80 | 43.61–2.80 | 48.98–3.20 |
| No. reflections | 37783 | 33498 | 55659 |
| Rwork/Rfree | 0.1678/0.2127 | 0.2017/0.2549 | 0.2184/0.2571 |
| No. atoms | |||
| Protein | 3848 | 7219 | 23533 |
| Water | 432 | 142 | |
| B-factors | 47.10 | ||
| Protein | 32.80 | 27.80 | |
| Water | 39.10 | 0.010 | 17.80 |
| Rms deviations | 1.397 | ||
| Bond lengths (Å) | 0.004 | 0.002 | |
| Bond angles (°) | 0.87 | 0.64 | |
| Validation | |||
| Ramachandran plot (%) | |||
| Favored | 96.5 | 90.5 | 96.2 |
| Allowed | 3.5 | 7.5 | 3.7 |
| Outliers | 0.0 | 2 | 0.1 |
| MolProbity clash score | 4.20 | 8.55 | 5.46 |
One crystal was used for structure solution.
Highest resolution shell is shown in parenthesis.