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. 2017 Sep 26;8(5):e00787-17. doi: 10.1128/mBio.00787-17

TABLE 1 .

X-ray data collection and refinement statistics

Parameter Value(s) fora:
HPV58 L1 HPV58p:A12A3 Fab HPV59p:28F10 Fab
Data collection
    Unit cell dimensions
        a, b, c, Å 187.2, 101.8, 136.2 121.6, 102.6, 138.0 116.3, 417.2, 134.9
        α = β = γ, ° 90.0, 95.7, 90.0 90.0, 114.5, 90.0 90.0, 110.0, 90.0
    Space group C2 P21 P21
    Resolution range, Å 30.0–2.0 (2.08–2.04) 50.0–3.5 (3.51–3.44) 50.0–3.4 (3.42–3.36)
    Wavelength, Å 0.9792 0.9795 0.9792
    hkl (I > σ)
        Observed 1,112,559 255,089 523,015
        Unique 159,674 41,030 161,106
    Redundancy 7.0 (5.3) 6.2 (5.9) 3.2 (3.2)
    Completeness, % 99.2 (91.0) 99.9 (99.9) 94.5 (94.1)
    II 19.6 (2.4) 10.4 (2.1) 8.5 (1.6)
    Rsym, %b 11.3 (55.7) 26.0 (99.9) 14.4 (77.7)
 
Refinement
    Resolution range, Å 29.8–2.04 47.9–3.44 36.5–3.35
    Reflections, no. 159,523 40,995 161,016
    R factor, %c 16.8 20.2 23.0
    Rfree, %d 19.8 24.9 26.1
    RMSD
        Bond length, Å 0.002 0.002 0.003
        Bond angle, ° 0.53 0.51 0.65
    Protein residues, no. 2,083 2,493 8,582
    B factor, Å2
        Wilson 30.9 77.3 77.6
        Avg 47.8 98.5 96.0
    Ramachandran plot, %
        Favored 96.8 94.1 92.6
        Allowed 3.2 5.1 6.8
        Outliers 0.0 0.8 0.6
a

Numbers in parentheses refer to the highest-resolution shell.

b

Rsym = Σh Σi|I1(h) − <I(h)|/Σh Σi I1(h).

c

R factor = Σhkl||Fobs| − k|Fcalc||/Σhkl|Fobs|.

d

Rfree was calculated using the same equation for the R factor, but 5.0% of reflections were chosen randomly and omitted from the refinement.