Table I. Data collection and refinement statistics (molecular replacement)
Data processing
 Space groupC2
 Cell parameters, Åa = 119.28, b = 50.41, c = 86.08
 Resolution range, Å50.00-1.90
 Total reflections134418
 Unique reflections31840
 Completeness, %99.0 (94.1)a
 Rmerge, %b8.3 (39.7)a
 I/σ17.2 (2.63)a
 R factor, %c19.0
 Rfree, %d22.4
 Root-mean-square deviation
  Bonds, Å0.003
  Angles, °0.765
 Average B factor28.299
 Most favored, %91.9
 Disallowed, %0.0
  • a Values in parentheses represent the highest-resolution shell.

  • b Rmerge = Σ i Σ hkl | I (hkl) − < I (hkl) > | /Σ hkl Σi Ii (hkl), where Ii (hkl) is the observed intensity, and < I (hkl) > is the average intensity from multiple measurements.

  • c R factor = Σ(Fobs − Fcalc) / ΣFobs.

  • d Rfree is the R factor for a subset (5%) of reflections that were selected prior to the refinement calculations but not included in the refinement.