Table 1.
Data collection and refinement statistics
| Free AvaII | AvaII RNA/DNA scanning complex | AvaII dsDNA partially cleaved complex | |
|---|---|---|---|
| Data collection statistics | |||
| Space group | C 2 | P 21 | P 21 |
| Cell dimensions | |||
| a (Å) | 73.2 | 37.7 | 37.1 |
| b (Å) | 102.7 | 104.0 | 116.2 |
| c (Å) | 121.2 | 78.3 | 56.8 |
| β (°) | 90.7 | 93.3 | 102.9 |
| Wavelength (Å) | 0.97625 | 1.2782 | 0.9184 |
| Resolution range (Å) | 53–2.35 | 52–1.8 | 40–1.9 |
| lowest shell | 53–9.1 | 52–8.05 | 40–5.64 |
| highest shell | 2.43–2.35 | 1.85–1.80 | 2.01–1.90 |
| Total reflections | 122 035 | 140 005 | 139 044 |
| Unique reflections | 37 373 | 53 209 | 36 585 |
| Completeness (%)* | 99.9 (99.0, 99.8) | 95.4 (86.6, 97.2) | 98.5 (98.2, 97.6) |
| Multiplicity * | 3.3 (3.1, 3.1) | 2.6 (2.8, 2.6) | 3.8 (3.7, 3.7) |
| Mean I/σI* | 5.5 (10.9, 1.8) | 13.0 (28.8, 1.9) | 10.6 (35.1, 1.4) |
| R sym (%)* | 9.9 (6.4, 45.2) ‡ | 4.1 (3.2, 63.8) | 8.1 (2.9, 80.7) |
| R meas (%)* | 11.9 (7.7, 55.0) | 5.1 (4.0, 79.8) | 9.4 (3.4, 94.3) |
| CC1/2 (%) * | 98.9 (98.9, 76.4) | 99.8 (99.7, 57.0) | 99.8 (99.9, 61.5) |
| Solvent content (%)† | 42 | 51 | 32 |
| B(iso) from Wilson (Å2) | 53.5 | 42.2 | 36.1 |
| Refinement statistics | |||
| Protein atoms excluding H $ | 7364 | 4629 | 5417 |
| Solvent molecules | 97 | 277 | 487 |
| Rcryst (%) | 21.63 | 16.75 | 17.6 |
| Rfree (%)# | 25.83 | 20.21 | 21.7 |
| RMSD bond lengths (Å) | 0.008 | 0.024 | 0.008 |
| RMSD angles (°) | 1.1 | 1.3 | 1.2 |
| Ramachandran (%) | |||
| favored region | 97.6 | 99.2 | 98.5 |
| allowed region | 100.0 | 100.0 | 100.0 |
| MolProbity clashscore | 1 | 1.7 | 0.9 |
| PDB accession code | 6S58 | 6G3B | 6S48 |
*Lowest and highest shell in brackets.
†Calculated for protein and DNA if applicable, without bound metal ions.
‡ R merge from Aimless.
$Alternative conformations treated separately.
#5% of reflections were set aside randomly.