Table 1.
X-ray data collection and refinement statistics
| SirA–DnaADI SeMet | SirA–DnaADI Native I | |
|---|---|---|
| Data collection | ||
| X-ray source | DLS, i24 | DLS, i03 |
| Wavelength (Å) | 0.9789 | 0.9763 |
| Resolution range (Å) | 40.8–2.09 | 62.76–1.65 |
| Space group | P21 | P21 |
| Unit cell parameters | ||
| a, b, c (Å) | 51.35, 35.63, 63.27 | 77.29, 34.69, 84.74 |
| α = γ, β (°) | 90, 92.77 | 90, 102.09 |
| No. of unique reflectionsa | 13 549/989 | 52 893/2598 |
| Completeness (%)a | 98.7/99.1 | 98.9/99.6 |
| Redundancya | 3.2/3.3 | 2.8/2.8 |
| I/σ(I)a | 11.9/1.9 | 12.5/1.9 |
| Rmergeb (%)a | 7.4/79.9 | 3.9/45.8 |
| Refinement and model statistics | ||
| Resolution range (Å) | 62.84–1.65 | |
| R-factorc (Rfreed) | 13.1 (19.7) | |
| Reflections (working/Rfree) | 50172/2706 | |
| Outer-shell/high resolution range | 1.69–1.65 | |
| Outer-shelle/high resolution R-factorc (Rfree)d | 19.0 (27.9) | |
| Outer-shell/high resolution reflections (working/free) | 3677/214 | |
| Molecules per asymmetric unit | 4 | |
| rmsd from ideal geometryf | ||
| Bond lengths (Å) | 0.017 | |
| Bond angles (°) | 1.8 | |
| Average B-factor (Å2) | 27.8 | |
| Ramachandran plotg | 98.16/0.92/0.92 |
The first number refers to the overall data set, the second refers the outer resolution shells; Native: 1.68-1.65 Å; SeMet: 2.15-2.09 Å.
Rmerge = ∑hkl∑i|Ii − < I > |/∑hkl∑i < I > where Ii is the intensity of the ith measurement of a reflection with indexes hkl and < I > is the statistically weighted average reflection intensity.
R-factor = ∑||Fo| − |Fc||/∑|Fo| where Fo and Fc are the observed and calculated structure factor amplitudes respectively.
R-free is the R-factor calculated with 5% of the reflections chosen at random and omitted from refinement.
Outer shell for refinement corresponds to 1.69–1.65 Å.
Root-mean-square deviation of bond lengths and bond angles from ideal geometry.
Percentage of residues in most-favoured/allowed/disallowed regions of the Ramachandran plot.