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. 2011 Oct 27;40(4):1828–1840. doi: 10.1093/nar/gkr867

Table 1.

Crystallographic data collection and refinement statistics

Item Native Se Se Se
Data collection
    Space group P43212 P43212
    Cell dimensions
        a, b, c (Å) 74.6, 74.6, 239.9 74.6, 74.6, 239.3
    Solvent content (%) 54.9
Peak Inflection Remote
    Wavelength 0.9792 0.9792 0.9794 0.9116
    Resolution (Å) 50–2.5 50–2.9 50–2.9 50–2.9
    Rsym or Rmerge (%) 6.5 (60.2) 0.169 (0.381) 0.103 (0.363) 0.156 (0.376)
    I / σ(I) 19.8 (3.8) 13.1 (3.1) 20.8 (3.1) 14.7 (2.6)
    Completeness (%) 99.9 (100) 97.8 (77.4) 98 (79.1) 98.7 (86.8)
    Redundancy 11.5 (11.9) 9.7 (5.9) 10.5 (6.1) 9.9 (5.9)
Refinement
    Resolution (Å) 37–2.5
    No. of reflections 23 086
    Rwork/Rfree (%) 19.9/23.4
    No. atoms
        Protein 3593
        Ligand/ion 0
        Water 59
    B-factors (Å2)
        Protein 72.7
            A3OB 77.2
            A6 78.2
            A3Nb14(A) 74.3
            A3Nb14(B) 61.1
        Ligand/ion
        Water 66.2
    R.m.s.d.
        Bond lengths (Å) 0.0094
        Bond angles (°) 1.3275
    Ramachandran plota
        Preferred (%) 96.09
        Allowed (%) 3.48
        Outliers (%) 0.43

aRamachandran plot analysis by Molprobity (67). Values in parentheses are for the highest resolution shell.