Table 3. Data collection and refinement settings.
| Data set | PfAp4AH_IOD | PfAp4AH-apo | PfAp4A-SO4 |
|---|---|---|---|
| PDB code | — | 5CFI | 5CFJ |
| Data collection | PfAp4A-apo | PfAp4A-SO4 | |
| Space group | C121 | C121 | P212121 |
| Unit cell dimensions (Å, °) | a = 164.14, b = 64.87, c = 61.46; α = 90, β = 99.53, γ = 90 | a = 163.31, b = 64.25, c = 61.41; α = 90, β = 100, γ = 90 | a = 31.49, b = 44.34, c = 94.67; α = β = γ = 90 |
| Molecules in ASU | 4 | 4 | 1 |
| Resolution range (Å) | 50.00–3.04 (3.04–2.99) | 30.00–2.60 (2.64–2.60) | 50.00–1.15 (1.17–1.15) |
| Unique reflections | 13007 (579) | 19340 (953) | 47576 (2332) |
| Completeness (%) | 99.4 | 98.3 (97.9) | 99.1 (98.6) |
| I/σ (I) | 449/70.3 (70.3/13.6) 6.38 (5.1) | 403/29.0 (21.7/14.1) 13.8 (1.5) | 684/18.9 (22.5/10.3) 36.2 (2.2) |
| Rmerge (%) | 0.083 (0.346) | 0.097 (0.61) | 0.040 (0.730) |
| Redundancy | 7.4 (5.5) | 5.0 (5.0) | 5.3 (5.1) |
| Corresponding solvent content | 47.19% | 47.01% | 35.54% |
| Iodine molecules | 17 | — | — |
| FOM | 0.34 | — | — |
| Refinement | |||
| B factor | — | 54 | 22 |
| R factor/R free (%) | — | 21.0/27.4 | 17.0/19.3 |
| rmsd in bond lengths (Å) | — | 0.009 | 0.006 |
| rmsd in bond angles (°) | — | 1.156 | 1.144 |
| No. of protein atoms (ASU) | — | 4224 | 1189 |
| No. of water molecules (ASU) | — | 68 | 127 |
| Ligand molecules | — | — | 4 |
| Ramachandran plot | |||
| Ramachandran favored (%) | — | 95.3 | 100.0 |
| Ramachandran outliers (%) | — | 0.5 | 0 |
aValues in parentheses are for the highest resolution shell. bRmerge = ∑∑|Ihkl-Ihkl(j)|/∑∑Ihkl, where Ihkl(j) is the observed intensity and Ihkl is the final average intensity value. cRwork = ∑∑||Fobs|-|Fcalc||/∑|Fobs| and Rfree = ∑||Fobs|−|Fcalc||/∑|Fobs|, where all reflections belong to a test set of 5 or 10% randomly selected data. dRoot-mean square-deviation from ideal value.