TABLE 1.
Data collection and refinement statistics
Values in parentheses are for the highest resolution shell.
| Data set | HUWE1 HECT + α1 |
|---|---|
| Data collection | |
| Wavelength | 0.9793 |
| Space group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 119.6, 56.6, 69.6 |
| β (°) | 122.5 |
| Unique reflections | 30,847 |
| Resolution (Å) | 30-1.9 (1.93-1.9) |
| Rsyma | 0.069 (0.392) |
| Rr.i.m.b | 0.084 (0.493) |
| Rp.i.m.c | 0.048 (0.295) |
| Completeness | 98.3 (96.3) |
| Redundancy | 3.2 (2.5) |
| I/σ | 17.2 (2.1) |
| Wilson B factor (Å2) | 25 |
| Refinement | |
| Resolution (Å) | 30-1.9 |
| Nonhydrogen atoms | 3190 |
| Water molecules | 357 |
| Rworkd | 16.6 |
| Rfreee | 22.9 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.01 |
| Bond angles (°) | 1.20 |
| B factors (Å2) | |
| Protein | 30.0 |
| Water | 39.4 |
| Coordinate error (Å) | 0.68 |
| Ramachandran plotf | |
| Most favored | 376 |
| Allowed | 5 |
| Outliers | 0 |
a Rsym = Σ|Ii − 〈Ii〉|/ΣIi, where Ii is the intensity of the ith observation, and 〈Ii〉 is the mean intensity of the reflection.
b Rr.i.m. = Σhkl[N/(N − 1)]1/2?i|Ii(hkl) − 〈I(hkl) 〉|/ΣhklΣi Ii(hkl), where Ii(hkl) is the observed intensity, and 〈I(hkl) 〉 is the average intensity of multiple observations of symmetry-related reflections.
c Rp.i.m. = Σhkl[1/(N − 1)]1/2?i|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) is the observed intensity, and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections.
d Rwork = Σ(‖Fobs| − |Fcalc‖/Σ|Fobs|).
e Rfree = R value for a randomly selected subset (5%) of the data that were not used for minimization of the crystallographic residual.
f Number of residues calculated with the program MolProbity (33).