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) |
I/σI | 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 |
Numbers in parentheses refer to the highest-resolution shell.
Rsym = Σh Σi|I1(h) − <I(h)|/Σh Σi I1(h).
R factor = Σhkl||Fobs| − k|Fcalc||/Σhkl|Fobs|.
Rfree was calculated using the same equation for the R factor, but 5.0% of reflections were chosen randomly and omitted from the refinement.