Table 1. Data collection and refinement statistics
Data collection statistics8‐oxodG:dCTP complexAP:dG complex8‐oxodG editing complex
Space groupP212121P21P1
Unit cell dimensions:
a, b, c (Å)80.8, 118.6, 127.2131.9, 122.2, 165.473.1, 124.7, 126.5
α, β, γ (deg)90, 90, 9090, 96.8, 90118.8, 89.7, 106.8
Unique reflections30441137338148642
Resolution (highest shell) (Å)46.1–2.8 (2.9–2.8)47.1–2.7 (2.8–2.7)50.0–2.35 (2.43–2.35)
Rsym (highest shell)0.116 (0.616)0.113 (0.434)0.045 (0.373)
Completeness (highest shell) (%)99.9 (100.0)94.7 (73.3)98.0 (97.1)
Average redundancy4.54.86.3
I〉/〈σ(I)〉 (highest shell)11.0 (1.8)19.1 (1.8)10.1 (2.1)
Refinement statistics
Number of reflections used in refinement28854130465
Final R (Rfree)20.4 (27.1)21.5 (28.8)
Deviations from ideal values in
Bond distances (Å)0.0160.013
Bond angles (deg)1.871.54
Torsion angles (deg)7.56.5
Chiral centers (Å3)0.090.11
Planar groups (Å)0.0060.005
Ramachandran statistics (%)88.0/10.9/1.0/0.186.7/12.1/0.8/0.4
Model contents (number of atoms)
Bound metals38
Other ligands2861
  • Rsym=∑hkliIi−〈I〉∣/∑iI〉, where Ii is the ith measurement and 〈I〉 is the weighted mean of all measurements of I. 〈I〉/〈sigI〉 indicates the average of the intensity divided by its standard deviation. Numbers in parentheses refer to the respective highest resolution data shell in each dataset. Rcryst=∑∣∣Fo∣−∣Fc∣∣/∑∣Fo∣ where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree same as Rcryst for 5% of the data randomly omitted from refinement. Ramachandran statistics indicate the fraction of residues in the most favored, additionally allowed and generously allowed and disallowed regions of the Ramachandran diagram as defined by PROCHECK (Laskowski et al, 1993).