TABLE 1.
Statistics on x-ray diffraction data sets and refined structural models
| Data set | Fab | Msln-(7–64)-Fab |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.0 | 1.0 |
| Space group | P41212 | P64 |
| Cell dimension (Å,°) | a = b = 140.6, c = 282.0, α = β = γ = 90 | a = b = 146.2, c = 80.9, α = β = 90, γ = 120 |
| Resolution (Å) | 39.1-1.75 (1.81-1.75)a | 50.0-2.61 (2.7-2.61) |
| No. of observations | 1,436,883 | 186,593 |
| No. of unique reflections | 262,387 | 29,264 |
| Redundancy | 5.5 (2.1) | 6.4 (2.4) |
| Completeness (%) | 92.0 (70.7) | 97.8 (80.0) |
| Rmergeb (%) | 9.2 (40.7) | 10.1 (44.2) |
| Mean I/σ(I) | 19.5 (1.4) | 22.4 (1.8) |
| Refinement | ||
| No. of reflections | ||
| Working set | 229,079 | 27,763 |
| Test set | 2,630 | 1,485 |
| Rcrystal (%) | 20.2 | 18.9 |
| Rfree (%) | 22.7 | 23.5 |
| Residues | ||
| Heavy chain | 880 | 216 |
| Light chain | 848 | 211 |
| Mesothelin | 0 | 59 |
| Water | 1,328 | 47 |
| PEG | 6 | - |
| Average B-factor (Å2) | 32.3 | 56.8 |
| Root mean square deviations | ||
| Bond length (Å) | 0.007 | 0.019 |
| Bond angle (°) | 1.1 | 2.2 |
| Ramachandran plot statistics | ||
| Most favored region | 1346 (90.9%) | 370 (87.3%) |
| Allowed regions | 130 (8.8%) | 53 (12.5%) |
| Disallowed region | 4 (0.3%) | 1 (0.2%) |
a Numbers in the parentheses are statistics for outermost shells.
b Rmerge is defined as Σ|Ihi − 〈Ih〉|/ΣIh,i, where Ihi is the intensity for ith observation of a reflection with Miller index h, and 〈Ih〉 is the mean intensity for all measured Ihs and Friedel pair.