TABLE 1.

Crystallographic data and refinement statistics

Parameter (unit)Valuea for:
2F5 Fab + 17-mer-gp41654-6702F5 Fab + 11-mer-gp41660-6702F5 Fab + 7-mer-gp41662-668
Crystallographic data
    Space groupP212121P212121P212121
    Unit cell dimensions (Å)
        a58.6658.2957.86
        b63.6863.5264.02
        c178.38178.94179.41
    Resolution (Å)50-2.20 (2.28-2.20)50-2.10 (2.18-2.10)20-2.00 (2.07-2.00)
    Reflections (no.)204,793254,046175,644
    Unique reflections (no.)32,958 (2,538)38,349 (2,808)43,466 (4,039)
    Completeness (%)96.0 (75.5)96.4 (72.4)97.1 (92.1)
    I14.5 (1.95)19.4 (1.57)12.5 (1.47)
    Rsym (%)b12.6 (49.4)8.4 (45.1)8.9 (53.0)
Refinement statistics (F > 0)
    Nonhydrogen atoms (no.)
        Total4,1563,9913,915
        Peptide12510060
        Solvent610470434
    Resolution (Å)20-2.2020-2.1020-2.00
    Rcrystal (%)c18.1220.0519.87
    Rfree (%)cd22.2223.3322.58
    RMSD bond length (Å)0.00580.00570.0058
    RMSD bond angles (°)1.3201.3741.333
    Avg B factor (Å2)
        Protein31.839.029.7
        Solvent63.654.846.1
  • a Data in parentheses are for the highest-resolution shell.

  • b Rsym = Σ|IobsIavg|/ΣIavg.

  • c R = Σhkl||Fobs| − |Fcalc||/Σhkl|Fobs|.

  • d Test set comprised 10% of reflections.