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Table 2 Refinement and Quality of Refined Models

From: Mechanisms underlying dioxygen reduction in laccases. Structural and modelling studies focusing on proton transfer

Protein HoloCotA apoCu(I)
No. of protein atoms 4131 4119
No. of solvent atoms 527 518
No. of hetero atoms 4 4
Final R-factor 0.189 0.177
Final free R-factor 0.206 0.215
Mean B values (Å2)   
   : protein 22.6 24.3
   : solvent 33.5 32.9
   : overall 22.3 25.3
Estimated overall coordinate uncertainty (Å) ‡ 0.092 0.089
Distance deviations †
   Bond distances (Å) 0.006 0.009
   Bond angles (°) 0.993 1.145
   Planar groups (Å) 0.004 0.004
   Chiral volume deviation (Å3) 0.067 0.077
Ramachandran analysis %
Favourable 97.2 97.8
Allowed 2.8 2.2
Disallowed 0.0 0.0
  1. ‡based on maximum likelihood. † rms deviations from standard values
  2. The Ramachandran analysis [70] was determined by Rampage [71]