Table 2.
Data collection and refinement statistics of the human PNPOx•PLP complex a
| Data collection statistics | |
| Space group | P3121 |
| Unit cell dimensions | a = b = 82.75 Å, c = 59.33 Å |
| Resolution (Å) | 71–1.95 (2.00–1.95) |
| No. of measurements | 94,811 (4746) |
| No. of unique reflections | 16,966 (1226) |
| I/Σ I | 14.7 (1.63) |
| Completeness (%) | 94.9 (95.8) |
| Rmerge (%)b | 6.5 (36.6) |
| Structure refinement | |
| Resolution limit (Å) | 45.7–1.95 (1.99–1.95) |
| No. of reflections | 16,953 (1094) |
| Rfactor for 95% working data set | 0.192 (0.311) |
| Rfree for 5% test data set | 0.252 (0.321) |
| Rmsd from standard geometry | |
| Bond (Å) | 0.014 |
| Angles (°) | 1.7 |
| Dihedral (°) | 24.1 |
| Improper (°) | 1.17 |
| Average B-values (Å2) | |
| For all 1991 non-hydrogen atoms | 44.3 |
| For the 31 FMN atoms | 28.6 |
| For the 16 PLP atoms | 61.1 |
| For the 5 phosphate atoms | 67.4 |
| For the 197 water molecules | 50.8 |
| Ramachandran plot (%) | |
| Most favored region | 90.1 |
| Additional allowed region | 7.7 |
| Generously allowed | 1.7 |
| Disallowed region | 0.6 |
| Estimated coordinate error (Å) | Rfactor |
| By Luzzati plot | 0.24 |
| By SigmaA plot | 0.31 |
a Numbers in parentheses refer to the outermost resolution bin.
bRmerge = ∑(≤I> − I)/∑I.