Table 1.

X-ray refinement statistics for FNoTNc

Data set Native
SymmetryP212121
Wavelength, Å1.5418
Resolution range, Å19.55–2.0
Unique reflections12,995
Completeness,* %97.3 (95.9)
R merge 0.066 (0.227)
Multiplicity8.9 (8.5)
II 23.0 (8.9)
Space group P212121
     a, Å36.703
     b, Å37.337
     c, Å137.834
Model refinement
Resolution range, Å19.5–2.0
No. of reflections
    Working12,022
    Free634
No. of residues
    A1–79, 82–96
    B1–96
No. of molecules
    Water109
    Ligand2 acetate
R work, %0.201
R free, %0.268
B average, § Å2 26.2
Geometry
    Bonds, Å0.008
    Angles, °1.507
Ramachandran
Most favored, %90.3
Outliers, %0.0
Protein Data Bank ID code 2CK2
  • The values in parentheses represent the highest-resolution bin.

  • *Signal-to-noise ratio of intensities.

  • R merge = ΣhΣiI(h, i) − I(h)∣/ΣhΣi I(h, i), where I(h, i) is the symmetry-related intensity and I(h) is the mean intensity of the reflection with unique index h.

  • Five percent of reflections were randomly selected for determination of the free R factor, prior to any refinement.

  • §Temperature factors averaged for all atoms.

  • rmsd values from ideal geometry for bond lengths and restraint angles (43).

  • Values were calculated with PROCHECK (44).