Table 1. Data collection and refinement statistics. Values in parentheses refer to data in the highest resolution shell
Data collection statisticsapoADP‐VO4
Space groupP4222C2
Resolution (Å)78.58–4.71 (4.83–4.71)77.3–3.40 (3.46–3.40)
Cell Dimensions (Å)a = 87.8, b = 87.8, c = 351.5a = 235.3, b = 105.0, c = 117.4, β  = 105.6°
Number of reflections28,417 (2025)143,753 (2852)
Number of unique reflections7,675 (534)22,352 (437)
Completeness (%) sphericala98.4 (94.4)58.6 (23.2)
Completeness (%) ellipsoidala94.2 (87.2)
Redundancy3.7 (3.8)6.4 (6.5)
Rmerge (%)8.2 (145)5.5 (63.5)
I/σ(I)9.6 (1.4)18.1 (2.6)
CC(1/2)0.99 (0.65)0.99 (0.86)
Refinement statistics
Rwork (%)31.425.7
Rfree (%)33.426.0
Average B‐factors (Å2)96.5108
Rms deviations from ideal values
Bonds (Å)0.010.01
Angle (°)1.041.11
Ramachandran plot outliers (%)1.230.7
  • a “spherical” looks at all data within a specific, spherical resolution range/bin, so this is the usual, well‐known way of looking at data as a function of resolution. “Ellipsoidal” additionally requires that a data point be within the fitted ellipsoid in order to be considered.