TABLE 7.
Data collection and refinement statistics
r.m.s.d. means root mean square deviation; ASU means asymmetric unit.
| Protein | Human POR A287P/P228L/A503V (PDB code 5EMN) | Wild Type Human POR (PDB code 5FA6) |
|---|---|---|
| Data collectiona | ||
| Resolution, Å | 50–2.20 (2.28–2.20) | 50–2.30 (2.38–2.30) |
| No. of measured refs. | 344,576 | 522,824 |
| No. of unique refs. | 65,852 | 57,865 |
| Completeness (%) | 97.4 (87.2) | 97.5 (89.0) |
| Redundancy | 5.3 (4.3) | 9.1 (8.7) |
| I/σ(I) | 24.8 (1.9) | 31.9 (2.7) |
| Unit cell, a, b, c, Å | 69.7, 118.1, 157.2 | 70.0, 119.3, 156.9 |
| α, β, γ, ○ | 90, 90, 90 | 90, 90, 90 |
| Space group | P212121 | P212121 |
| R_symm | 0.060 (0.610) | 0.062 (0.572) |
| No. of molecules in ASU | 2 | 2 |
| Vm | 2.28 Å3/Da | 2.31 Å3/Da |
| Refinement | ||
| Resolution range | 50–2.2 | 50–2.30 |
| Rcrystal | 0.222 | 0.225 |
| Rfree | 0.278 | 0.279 |
| r.m.s.d. bond (Å) | 0.007 | 0.008 |
| r.m.s.d. angle (o) | 1.2 | 1.3 |
| No. of protein atoms | 9618 | 9638 |
| No. of water molecules | 232 | 199 |
| B factors, Å2 | ||
| Wilson B | 41 | 46 |
| Average B, protein/solvent | 51/45 | 55/45 |
| Average B, cofactorsb | 58 | 56 |
| Ramachandran analysis, % | ||
| Most favored | 88.9 | 86.8 |
| Allowed | 10.9 | 13.0 |
| Generously allowed | 0.2 | 0.2 |
| Disallowed | 0 | 0 |
a Data were collected at SBC 19ID, Advanced Photon Source, Argonne National Laboratory. Values in the parentheses are those for the highest resolution shell.
b Cofactors include FMN, FAD, and the 2′,5′-ADP moiety of NADP+.