Table 1

Data collection and refinement statistics for ToMV-Hel

ParameterValue
NativeSeMet
Data collection
    Wavelength (Å)1.000.9780
    Temp (K)100100
    Space groupP212121P212121
    Unit cell parameters (Å)a = 85.44a = 85.52
b = 128.82b = 128.54
c = 40.74c = 40.55
    Resolution (Å)a50.0–1.9 (1.93–1.9)50.0–1.75 (1.81–1.75)
    Reflections
        Unique (no.)a36,315 (1,776)43,116 (3,045)
        Completeness (%)a99.8 (97.8)93.6 (67.4)
        Redundancy (no.)a9.1 (6.1)3.9 (2.0)
    I/σ(I)a8.5 (1.3)12.5 (1.8)
    Rsym (I)a0.080 (35.3)0.069 (38.6)
Phasing
    Heavy-atom sites (no.)7
    Correlation coefficientsc
        SHELXD CC/CCweak37.62/22.69
        SHELXE CCoverall33.04
        CCfree left/right hand67.7/59.36
    FOMd0.55
Refinement
    Resolution (Å)40–1.90
    Reflections (work/test) (no.)35,277/1,752
    Rwork/Rfree (%)18.0/22.3
    No. of water molecules568
    No. of SO4 ions7
    Avg B factors19.6
    RmsD
        Bond length (Å)0.005
        Bond angle (Å)1.6
    Ramachandran (no./% of residues)
        Allowed29/7.2
        Favored372/92.5
        Disallowed1/0.2
  • a Data for the highest-resolution shell are given in parentheses.

  • b Rsym(I) = ΣhklΣi|Ii(hkl) − <I(hkl)>|/ΣhklΣi|Ii(hkl)| for n independent reflections and i observations of a given reflection; <I(hkl)>, average intensity of the i observations.

  • c CC = [ΣwEoEcΣw − ΣwEoΣwEc]/{[ΣwEo2Σw − (ΣwEo)2] [ΣwEc2Σw − (ΣwEc)2]}½; w, weight (see http://shelx.uni-ac.gwdg.de/SHELX/shelx_de.pdf for full definitions).

  • d FOM (figure of merit) = |F(hkl)best|/|F(hkl)|; F(hkl)best = ΣαP(α)Fhkl(α)/ΣαP(α).