Table 2.

Data collection and refinement statistics

ParameteraValueb for:
TRIFMAVSApo-NS3/4A
Protein Data Bank no.3RC43RC53RC6
Modeled ligandPSSTPCQEREVPC(Unliganded)
Resolution (Å)1.50 (1.50–1.55)1.60 (1.60–1.66)1.30 (1.30–1.35)
Space groupP212121P212121P212121
Molecules in asymmetric unit111
Cell dimensions (Å)
    a53.954.154.8
    b58.158.258.6
    c61.361.360.9
Completeness (%)87.4 (93.1)99.3 (99.1)93.1 (97.1)
Total reflections13692997504190364
Unique reflection277702604145595
Avg I13.5 (4.4)18.8 (5.4)14.8 (4.1)
Redundancy4.9 (4.7)3.7 (3.7)4.2 (4.0)
Rsym (%)4.8 (30.1)3.3 (19.3)4.1 (29.3)
RMSD
    Bonds (Å)0.0090.0090.009
    Angles (°)1.281.261.29
Rfactor (%)18.717.316.2
Rfree (%)21.519.319.1
  • a Rsym = Σ|I − 〈I〉|/ΣI, where I = observed intensity and 〈I〉 = average intensity over symmetry equivalent. Rwork = Σ‖Fo| − |Fc‖/Σ|Fo|. Rfree was calculated from 5% of reflections, chosen randomly, which were omitted from the refinement process.

  • b Values in parentheses are for the highest-resolution shell.