Data collection and refinement statistics

ParameteraValue for:
Native P proteinComplex with A trisaccharideComplex with B trisaccharide
Data collection parameters
    Space groupC2221C2221C2221
    Cell dimension (Å)
    Resolution range (Å)50-2.2 (2.3-2.2)50-2.0 (2.1-2.0)50-2.0 (2.1-2.0)
    Total no. of reflections123,065111,148194,305
    No. of unique reflections15,53520,56520,619
    Completeness (%)96.4 (83.1)93.6 (70.3)94.0 (85.3)
    Redundancy8.0 (4.7)5.5 (3.0)9.5 (5.7)
    I/σ(I)27.7 (4.0)37.2 (2.5)48.0 (5.8)
    Rmerge (%)7.5 (37.6)7.4 (56.7)6.8 (26.3)
Refinement parameters
    No. of reflections in working set13,89018,87019,203
    No. of reflections in test set722970978
    No. of atoms (protein/trisaccharide/solvent)2,314/0/2262,385/36/2092,385/33/236
    Root mean square deviation
        Bond lengths (Å)0.0120.0080.007
        Bond angles (°)1.8581.4941.454
    Average B factor (Å2)
        Main chain40.849.333.9
        Side chain42.351.536.4
        α-GalNAc or α-Gal>85.055.0
    Residues in the Ramachandran plot (%)
        Most favored81.285.186.3
        Generously allowed1.70.00.0
  • a a, b, and c, axes for cell dimensions; I, intensity of diffraction; Rmerge, Σhkl|IiIm|/ΣhklIm, where Ii and Im are the observed intensity and the mean intensity of related reflections, respectively. Values in parentheses correspond to the highest-resolution shell.

  • b Rwork = Σ‖Fo| − |Fc‖/Σ|Fo|. Rfree = ΣTFo| − |Fc‖/ΣT|Fo|. where T is a test data set of 4.5% of total reflections randomly chosen and set aside prior to refinement.