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Table 1 Crystal parameters, data collection and structure refinement statistics.

From: Structural insights into the substrate tunnel of Saccharomyces cerevisiae carbonic anhydrase Nce103

Data processing  
   Space group C 2221
   Unit cell (Å), (°) A = 60.57, b = 155.73, c = 89.69 α = β = γ = 90.00
   Resolution range (Å) 16.11-2.04 (2.14-2.04)a
   Unique reflections 25,657 (3,208)
   Completeness (%) 93.1 (81.0)
   <I/σ (I)> 13.5 (3.2)
   Rmergeb (%) 6.6 (31.0)
   Average redundancy 2.8 (2.8)
Refinement statistics  
   Resolution range (Å) 16.11-2.04
   R-factorc/R-freed (%) 19.70/24.14
   Number of protein atoms 3,130
   Number of water atoms 152
   RMSDe bond lengths (Å) 0.010
   RMSD bond angles (°) 1.107
   Mean B factors (Å2) 21.70
   Ramachandran plotf(residues,%)  
   Most favored (%) 97.41
   Additional allowed (%) 2.59
   Outliers (%) 0
   PDB entry 3EYX
  1. aThe values in parentheses refer to statistics in the highest bin.
  2. bRmerge = ∑hkli| Ii(hkl)- <I(hkl)>|/∑hkliIi(hkl), where Ii(hkl) is the intensity of an observation and <I(hkl)> is the mean value for its unique reflection; Summations are over all reflections.
  3. cR-factor =∑h| Fo(h)€-Fc(h)|/∑hFo(h), where Fo and Fc are the observed and calculated structure-factor amplitudes, respectively.
  4. dR-free was calculated with 5% of the data excluded from the refinement.
  5. eRoot-mean square-deviation from ideal values.
  6. fCategories were defined by Molprobity.