TABLE 2.

Refinement statistics

ParameterNative value
Resolution range (Å)20.0-3.15
Intensity cutoff [F/σ(F)]0
Completeness (%)99.8
No. of reflections
    Used for refinement12,166
    Used for Rfree calculation583
No. of nonhydrogen atoms
    Proteins4,835
    Missing residues34
    Water molecules34
Rfactora,b (%)20.2 (30.8)
Rfreec (%)27.7 (41.1)
Avg B factor (Å2)
    Main chain atoms61.1
    Side chain atoms60.9
    Water molecules40.9
    All atoms61.0
RMS deviation from ideality
    Bond length (Å)0.007
    Bond angle (°)1.09
Ramanchandran plot (%)
    Residues in most favored regions83.2
    Residues in additional allowed regions15.6
    Residues in generally allowed regions0.4
    Residues in disallowed regions0.8
Overall G factord−0.03
PDB accession no.2VBC
  • a The numbers in parentheses refer to the last (highest) resolution shell.

  • b Rfactor = Σ‖FobsFcalc‖/ΣFobs.

  • c Rfree was calculated with 5% of reflections excluded from the whole refinement procedure.

  • d G factor is the overall measure of structure quality from PROCHECK (23).