Table 3. Crystallographic data.
| Dataset | PorZ (Se absorption peak) | PorZ (native) |
|---|---|---|
| Space group | P43212 | P43212 |
| Cell constants (a, b, c, in Å) | 113.4, 113.4, 139.6 | 115.5, 115.5, 139.9 |
| Wavelength (Å) | 0.9793 | 0.8726 |
| No. of measurements/unique reflections | 144,224/31,485f | 260,647/21,600 |
| Resolution range (Å) (outermost shell)a | 44.0–3.10 (3.18 –3.10) | 48.5–2.90 (3.05–2.90) |
| Completeness (%) | 99.7 (98.6) | 99.9 (99.7) |
| Rmergeb | 0.146 (0.976) | 0.108 (0.913) |
| Rr.i.m. [=Rmeas] c/CC(1/2) c | 0.165 (1.206)/0.993 (0.584) | 0.113 (0.953)/0.999 (0.837) |
| Average intensity d | 10.8 (1.8) | 20.0 (3.4) |
| B-Factor (Wilson) (Å2)/Aver. multiplicity | 63.0/4.6 (2.8) | 63.3/12.1 (12.1) |
| Number of Se-atom sites used for phasing | 10 (out of 12) | |
| Resolution range used for refinement (Å) | 48.5–2.90 | |
| No. of reflections used (test set) | 20,876 (723) | |
| Crystallographic Rfactor (free Rfactor)b | 0.183 (0.238) | |
| No. of protein atoms/solvent molecules/ neutral ligands/ ionic ligands | 5,678/43/ 1 tetraethylene glycol, 1 diethylene glycol, 4 glycerol 8 zinc, 4 calcium, 1 chloride, 1 cacodylate | |
| Rmsd from target valuese | ||
| bonds (Å)/angles (°) | 0.010/1.22 | |
| Average B-factors (Å2) | 74.8 | |
| All-atom contacts and geometry analysise | ||
| Residues | ||
| in favored regions/outliers/all residues | 701 (94.0%)/1/746 | |
| with poor rotamers/bad bonds/bad angles | 30 (5.0%)/0/0 | |
| with Cβ deviations >0.25 Å/clashscore | 0/9.13 (97th percentile) | |
| MolProbity score | 2.42 (94th percentile) | |
aValues in parenthesis refer to the outermost resolution shell.
dAverage intensity is <I/σ(I)> of unique reflections after merging according to the XDS program70.