Table 4.
Crystallographic and refinement data for structures presented in this work
| Parameter | Value or descriptiona |
|
|---|---|---|
| Co2+ | Zn2+ | |
| Crystallographic data | ||
| PDB accession no. | 3PJL | 3PJN |
| Space group | P212121 | P212121 |
| Unit cell dimensions (Å) | ||
| a | 34.4 | 34.6 |
| b | 66.0 | 65.4 |
| c | 152.4 | 152.4 |
| α, β, γ | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 49.9–1.7 (1.76–1.70) | 32.9–1.7 (1.76–1.70) |
| Completeness (%) | 99.8 (99.6) | 99.4 (99.4) |
| Multiplicity | 4.9 (4.8) | 5.6 (4.9) |
| No. of unique reflections | 39,218 (3,822) | 38,964 (3,828) |
| Rsymb | 0.039 (0.587) | 0.053 (0.537) |
| I/σI | 35.6 (2.2) | 24.6 (2.9) |
| Wilson B value (Å2) | 23.1 | 21.3 |
| Refinement data | ||
| Resolution (Å) | 49.9–1.7 | 32.9–1.7 |
| No. of nonsolvent atoms | 2,541 | 2,537 |
| No. of solvent atoms | 218 | 200 |
| Cutoff Fo/σFo | 0 | 0 |
| Avg no. of B factors (Å2) | ||
| Nonsolvent | 28.8 | 27.2 |
| Solvent | 36.4 | 35.2 |
| Metal ions | 43.3 | 52.0 |
| R values | ||
| Rwork | 0.171 | 0.169 |
| Rfree | 0.201 | 0.195 |
| Ramachandran statisticsc | ||
| No. of outliers | 0 | 0 |
| Most favored region (%) | 97.2 | 97.7 |
| RMSD | ||
| Bonds (Å) | 0.012 | 0.011 |
| Angles (°) | 1.4 | 1.4 |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = ΣhΣi|Ih,i − 〈Ih〉|/ΣhΣiIh,i, where the outer sum (h) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.
c
From MolProbity (12).