TABLE 1.
Data collection and refinement statistics
Highest resolution shell values are shown in parentheses.
| Native HCAR | SeMet-HCAR | |
|---|---|---|
| Data collection | ||
| Space group | P32 | P32 |
| Cell dimensions | ||
| a, b, c (Å) | 89.1, 89.1, 273.3 | 89.5, 89.5, 292.7 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Wavelength | 0.9793 | 0.9793 |
| Resolution (Å) | 50 − 2.70 (2.80 − 2.70) | 50 − 3.20 (3.31 − 3.20) |
| Rsym or Rmergea | 0.105 (0.571) | 0.112 (0.812) |
| I/σI | 11.6 (2.3) | 37 (4.8) |
| Completeness (%) | 99.6 (99.9) | 100 (100) |
| Redundancy | 3.2 (3.2) | 22.8 (23.4) |
| Refinement | ||
| Resolution (Å) | 44.6 − 2.70 | |
| No. reflections | 65245 | |
| Rworkb/Rfreec | 0.202/0.246 | |
| No. atoms | ||
| Protein | 19280 | |
| Ligand/ion | 414 | |
| Water | 622 | |
| B-factors | ||
| Protein | 17.4 | |
| Ligand/ion | 10.0 | |
| Water | 13.9 | |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.005 | |
| Bond angles (°) | 0.852 | |
a Rmerge = ΣhklΣi|Ii(hkl)−<I(hkl)> |/ΣhklΣiIi(hkl), where Ii(hkl) is the ith observation of reflection hkl and <I(hkl)> is the weighted intensity for all observations i of reflection hkl.
b Rwork = Σ| |Fo| − |Fc||/Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
c Rfree is the cross-validated R factor computed for a test set of 5% of the reflections, which were omitted during refinement.