Table 1 X-ray data collection and refinement statistics.

Values in parentheses are for the outer shell. Rwork = ∑||F(obs)| − |F(calc)||/∑|F(obs)|. Rfree = Rwork but calculated for 5% of the total reflections, chosen at random, and omitted from refinement. APS, Advanced Photon Source; ESRF, European Synchrotron Radiation Facility; Rmsd, root mean square deviation.

Pentamer–8I21 FabPentamer–9I6 Fab
SeMetNativeNative
Data collection statistics
BeamlineAPS LS-CATESRF ID30A1 MASSIF-1APS LS-CAT
Wavelength (Å)0.9780.9660.978
Resolution range (Å)34.7–4.0 (4.1–4.0)49.4–3.0 (3.1–3.0)82.4–5.9 (6.1–5.9)
Space groupP212121P212121I212121
Unit cells a, b, and c (Å)124.41, 146.53, 190.94124.16, 145.42, 173.65148.25, 208.82, 267.97
Total reflections442,847 (65,700)797,563 (72,320)87,283 (24,949)
Unique reflections30,418 (4,347)62,329 (5,985)11,302 (3,153)
Multiplicity14.6 (15.1)12.8 (11.8)7.7 (7.9)
Completeness (%)100 (100)100 (100)100 (100)
Mean I/sigma (I)14.0 (2.6)8.87 (1.07)8.6 (2.4)
Wilson B-factor (Å2)113.69103.93327.76
Rmerge0.149 (1.066)0.277 (3.28)0.129 (0.805)
Rmeas0.160 (1.141)0.289 (3.432)0.134 (0.857)
CC1/20.99 (0.898)0.995 (0.362)0.968 (0.869)
Phasing*
Figure of merit0.443
Overall score75.49 ± 3.41
R-factor32.71
Map skew0.94
Refinement
Reflections used30,299 (2,910)62,185 (4,425)11,268 (2,653)
Rwork0.2590.1900.256
Rfree0.2760.2370.300
Number of atoms13,70114,05714,004
Macromolecules13,59213,92013,668
Ligands/heterogens109179267
Protein residues1,7061,7531,727
Rmsd (bonds)0.010.010.01
Rmsd (angles)1.231.181.29
Ramachandran favored (%)919187
Ramachandran outliers (%)2.11.73.6
Rotamer outliers (%)141315
Clashscore9.87.5512.67
Average B-factor (Å2)121.0294.1675.52

*Values from Phenix.autosol.

†The following residues had poor or no electron density and were not included in the final 3.0 Å–resolution model of Pentamer–8I21 Fab complex: gH 539–545 and 609–612, UL130 25–48, and UL131A 100–104. For the 4.0 Å–resolution Pentamer–8I21 Fab complex, the following residues were excluded from the final model: gH 175–179, 539–545, and 608–612; UL130 25–51; UL131A 100–104; 8I21 Fab HC 135–148 and 192–201; and LC 124–132, 149–155, and 181–189. The following residues were excluded from the final model of the Pentamer–9I6 Fab complex: gH 539–545 and 609–612, UL130 26–51, UL131A 100–104, and 9I6 Fab HC 153–162 and 210–221.