TABLE 1.
Data collection and refinement statistics
| AIP-4·AP4–24H11 | AP4–24H11·PEG | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.980 | 1.033 |
| Resolution (Å) | 2.50 (2.50-2.59)a | 2.80 (2.80-2.90) |
| Space group | P21 | H3 |
| Cell dimensions | a = 68.4, b = 98.5, c = 73.7 Å; α = 90, β = 114.0, γ = 90° | a = 183.2, b = 183.2, c = 42.6 Å; α = 90, β = 90, γ = 120° |
| No. of observations | 83,591 | 29,584 |
| Unique reflections | 29,017 | 13,033 |
| Redundancy | 2.9 (2.4)a | 2.3 (2.1) |
| Completeness (%) | 94.3 (90.7) | 97.9 (94.0) |
| Rsym (%)b | 16.8 (43.1) | 10.8 (40.8) |
| I/σ | 6.4 (1.6) | 7.7 (1.9) |
| Refinement statistics | ||
| Resolution | 39.7-2.50 (2.57-2.50) | 90-2.78 (2.85-2.78) |
| No. of reflections (working) | 25,883 | 11,734 |
| No. of reflections (test) | 1,477 | 644 |
| Rcryst (%)c | 18.3 (26.4) | 19.5 (29.2) |
| Rfree (%)d | 23.8 (34.0) | 24.0 (36.3) |
| No. of moles in asug | 2 | 1 |
| No. of Fab atoms | 6,586 | 3,272 |
| No. of ligand atoms | 110 (AIP4) | 27 (PEG) |
| No. of water molecules | 294 | 51 |
| No. of metal ions | 11 | 1 |
| Overall B values (Å2) | ||
| Antibody | 27.1 | 53.5 |
| Ligands | 26.6 (AIP4) | 59.5 (PEG) |
| Water | 19.8 | 38.4 |
| Ions | 31.1/50.5 (Na+1/Zn+2) | 53.4 (Na+1) |
| Wilson B-value (Å2) | 40.6 | 41.2 |
| Ramachandran plot (%)e | ||
| Favored | 96.9 | 93.1 |
| Allowed | 3.1 | 6.4 |
| Disallowed | 0.0 | 0.5 |
| r.m.s.d.f | ||
| Bond length (Å) | 0.010 | 0.008 |
| Angle | 1.46° | 1.21° |
a Outer shell.
b Rsym = Σhkl|I − 〈I〉|/Σhkl|I|.
c Rcryst = Σhkl|Fobs − Fcalc|/ΣhklFobs.
d Rfree is the same as Rcryst except for 5% of the data excluded from refinement.
e Ramachandran statistics were calculated with MolProbity (39).
f r.m.s.d., root mean square deviation.
g asu, asymmetric unit.