Table 1.
Statistics for Data Collection and Refinement
| Spacegroup | C2221 |
| Resolution (Å) | 2.9 |
| Reflections, total | 157834 |
| Reflections, unique | 14399 |
| Data completeness (outer shell) (%) | 99.8 (100.0) |
| Rsym (outer shell) (%)a | 10.8 (45.1) |
| Refinement | |
| Resolution range (Å) | 30.0–2.9 R /R |
| Rwork/Rfree (%)b | 22.5/28.8 |
| Number of water molecules | 33 |
| Rmsd bond lengths (Å) | 0.007 |
| Rmsd bond angles (°) | 1.259 |
| Rmsd dihedrals (°) | 20.54 |
| Rmsd impropers (°) | 0.91 |
| Ramachandran Plot | |
| Most favored (%) | 88.8 |
| Additionally allowed (%) | 11.0 |
| Generously allowed (%) | 0.2 |
| Disallowed (%) | 0.0 |
a
Rsym = ΣhΣi|Ih,i — Ih|/ΣhΣiIh,i, where Ih is the mean intensity of the I observations of symmetry-related reflections of h.
b
Rwork = Σ∥Fobs| — |Fcalc∥/Σ|Fobs|, where Fobs = Fp, and Fcalc is the calculated protein structure factor from the atomic model (Rfree was calculated with 5% of the reflections). Rmsd in bond lengths and angles are the deviations from ideal values.