TABLE 3

Data collection and refinement statisticsa

ParameterValue(s) for:
SeMet-FimVNative FimV
Data collection statistics
    BeamlineNSLS X29NSLS X29
    Wavelength (Å)0.97911.075
    Space groupP41212P212121
    Unit cell dimensions
        a, b, c (Å)42.33, 42.33, 139.4834.0, 58.5, 136.7
        α, β, γ (̊)90.0, 90.0, 90.090.0, 90.0, 90.0
    Molecules per ASU26
    Resolution range (Å)50.0–2.05 (2.09–2.05)50.0–2.00 (2.07–2.00)
    Total reflections122,397246,901
    Unique reflections8,648 (412)18,054 (1,394)
    Redundancy14.2 (11.1)13.7 (10.6)
    Completeness (%)99.9 (99.3)94.6 (76.2)
    Mean II33.9 (6.2)20.8 (2.5)
    Rmerge (%)b7.2 (47.8)15.1 (78.1)
Refinement statistics
    Rwork/Rfree (%)c21.5/24.220.8/25.8
    Resolution range (Å)40.50–2.0544.45–2.01
    No. of reflectionsd8,31417,404
    No. of atoms9842,244
        Protein9492,159
        Water3585
    RMSD
        Bond length (Å)0.0130.002
        Bond angle (̊)1.0420.541
    Avg B2)e38.839.8
        Protein38.839.7
        Water40.442.2
    Coordinate error (Å)f0.230.25
    Ramachandran statistics (%)g
        Most favored regions95.9799.31
        Allowed regions4.030.69
        Disallowed regions0.000.00
    PDB ID4MAL4MBQ
  • a Values in parentheses correspond to the highest-resolution shell.

  • b Rmerge = Σhkl Σi | Ii (hkl) − [I(hkl)] |/Σhkl Σi Ii(hkl).

  • c Rwork = Σ | |Fobs| − k|Fcalc| |/|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively. Rfree is the sum extended over a subset of reflections (9.92 and 10.08% for SeMet-FimV and native FimV, respectively) excluded from all stages of the refinement.

  • d Only reflections with Fobs/σ(Fobs) of ≥1.34 were used for SeMet-FimV model refinement. All unique reflections in the resolution range of 44.45 to 2.01 Å were included without further cutoff criteria for refinement of native FimV.

  • e As calculated using Phenix Refine (43, 44).

  • f Maximum-likelihood-based coordinate error, as determined by PHENIX (62).

  • g As calculated using MolProbity (63).