Table 1.

X-ray data collection and refinement statistics

ApoResveratrolVanillin
PDB ID code5J535J545J55
Resolution, Å50–1.61 (1.64–1.61)50–1.89 (1.94–1.89)50–1.75 (1.78–1.75)
Space groupI222I222I222
Unit cell, Åa = 92.4a = 93.6a = 92.2
b = 101.3b = 100.1b = 101.1
c = 144.5c = 145.6c = 144.6
α = γ = β = 90°α = γ = β = 90°α = γ = β = 90°
Total reflections612,990306,969429,868
Unique reflections87,57054,81668,233
Average multiplicity7.0 (6.8)5.6 (2.5)6.3 (2.8)
Completeness, %93.2 (94.5)95.0 (71.1)93.6 (53.2)
〈I/σ(I)〉33.8 (1.35)10.4 (1.34)22.3 (1.44)
CC1/20.928 (0.666)0.991 (0.522)0.996 (0.820)
Rmerge*0.05 (0.988)0.11 (0.52)0.10 (0.51)
Rfactor0.150.150.14
Rfree0.180.180.17
Wilson B22.324.119.5
Geometry statistics
 rms deviations from ideal geometry
  Bonds, Å0.0100.0130.010
  Angles, °0.9950.9970.975
Molprobity analysis
 Ramachandran plot
  Favored, %989798
  Outliers, %000
  Rotamer outliers, %1.20.81.5
  Clash score1.21.71.1
  • Statistics for the highest resolution shell are shown in parentheses.

  • * Rmerge = Σhkl Σi |Ii(hkl) – (I(hkl))|/Σhkl Σi Ii(hkl), where <I(hkl)> is the mean intensity after rejection.

  • With respect to Engh and Huber parameters (41).

  • Ref. 42.