Table 3.
Data collection and refinement statistics of PfPNP-MMV000848
| Data collection | PfPNP-MMV000848 |
| Wavelength (Å) | 1.000 |
| Space group | R32 |
| Unit cell parameters | a = 95.61 Å, b = 95.61 Å, c = 138.2 Å, ɑ = ß = 90°, ɣ = 120° |
| Resolution range (Å)a | 33.17–1.85 (1.916–1.85) |
| R-mergeb | 0.0743 (0.9243) |
| I/σ (I) | 30.42 (3.73) |
| Completeness (%) | 99.79 (99.32) |
| Redundancy | 20.3 (20.7) |
| Total reflections | 425,760 (42,793) |
| Unique reflections | 20,977 (2065) |
| Model Refinement | |
| R-workc | 0.1736 (0.3293) |
| R-freed | 0.1781 (0.3660) |
| CC1/2 | 1 (0.953) |
| No. of protein chains | 1 |
| No. of protein atoms | 1806 |
| No. of ligands | 1 (MMV000848) |
| No. of ligand atoms | 23 |
| No. of solvent atoms | 170 |
| Wilson B-factor (Å2) | 27.17 |
| Average B-factor (Å2) | 39.11 |
| Macromolecules | 38.30 |
| Ligands | 37.95 |
| Solvent | 47.15 |
| R.M.S. deviations | |
| Bonds (Å) | 0.009 |
| Angles (°) | 1.14 |
| Ramachandran plot (%) | |
| Favored region | 98.68 |
| Allowed region | 1.32 |
| Outlier region | 0.00 |
| PDB access code | 8W7H |
Statistics for the highest-resolution shell are shown in parentheses.
a
Statistics for the highest-resolution shell are shown in parentheses.
b
Rmerge = ΣhΣi|Ihi-<Ih>|/Σh,i Ihi, where Ihi is the ith observation of the reflection h, while <Ih> is its mean intensity.
c
Rwork = Σ ||Fobs| − |Fcalc||/Σ |Fobs|. Calculated over 95% of reflections.
d
Rfree was calculated with 5% of reflections excluded from the whole refinement procedure.