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. 2015 Apr 24;290(23):14314–14327. doi: 10.1074/jbc.M114.621946

TABLE 2.

Data collection and refinement statistics and validation of the geometry of the Lip(567–587)·DID structure (molecular replacement)

Values shown in parenthesis for data collection and refinement statistics are for the highest resolution shell. One single crystal was used for data collection. For the definitions of Rfree and Rwork, see “Experimental Procedures.”

Lip(567–587)·DID
Data collection
    Space group C121
    Cell dimensions
        α, β, χ (Å) 121.09, 49.38, 106.37
        a, b, g (degrees) 90.0, 97.86, 90.0
    Resolution (Å) 32.30–1.65 (1.74–1.65)
    Rsym or Rmerge 0.066 (0.730)
    II 9.4 (1.6)
    Completeness (%) 99.7 (99.9)
    Redundancy 3.1 (3.2)

Refinement
    Resolution (Å) 32.32 (1.65)
    No. of reflections 71,251
    Rwork/Rfree 17.55/ 21.01
    No. of atoms
        Protein 3926
        Ligand/ion 16
        Water 394
    B factors
        Protein 26.56
        Ligand/ion
            Ni 22.98
            Tris 31.94
        Water 35.62
    Root mean square deviations
        Bond lengths (Å) 0.022
        Bond angles (degrees) 2.007

Geometry
    Poor rotamers 0
    Ramachandran
        Outliers (%) 0
        Favored (%) 99.38 (480/483 aa)
        Allowed (%) 100 (483/283 aa)
    Cβ deviations >0.25Å 0
    Clashscorea 2.39

a Clashscore is the number of serious steric overlaps (>0.4 Å) per 1000 atoms.