TABLE 1.
Data collection and refinement statistics for muPGHS-2/palmitic acid co-crystal
| Crystallographic parameter | muPGHS-2:PA |
|---|---|
| Space group | I222 |
| No. in asymmetric units | 2 |
| Unit cell length | |
| a | 121.91 Å |
| b | 130.89 Å |
| c | 179.97 Å |
| α = β = γ | 90° |
| Wavelength | 0.9769 Å |
| Resolution | 20.0 to 2.10 Å |
| Highest resolution shella | 2.21 to 2.10 Å |
| Rmergeb | 9.6 (56.2) |
| Rpim | 4.4 (26.0) |
| Total observations | 457,344 (63,157) |
| Total uniquec | 82,053 (11,717) |
| I/σ(I) | 13.5 (2.9) |
| Completeness | 98.0% (96.8%) |
| Multiplicity | 5.6 (5.4) |
| Wilson B factor | 24.9 Å2 |
| No. of atoms in refinement | 10,038 |
| Rwork | 0.159 (0.211) |
| Rfreed | 0.199 (0.276) |
| Average B factor, protein | 27.1 Å2 |
| Average B factor, solvent | 28.1 Å2 |
| Average B factor, palmitate | 50.6 Å2 |
| Mean positional errore | 0.257 Å |
| r.m.s.d. in bond length | 0.011 Å |
| r.m.s.d. in bond angle | 1.329° |
a The values in parentheses represent the values in the outermost resolution shell.
b Rmerge and Rpim as defined in Ref. 54.
c Data represent reflections with F > 0 σF, which were used in the refinement.
d 5.0% of the total reflections was used to generate the test set.
e Coordinate error was calculated by Luzatti plot.