TABLE 1.
Data collection and refinement statistics
| Crystallographic parameter | COX-2:1AG | R513H:AA | R513H:1AG |
|---|---|---|---|
| Space group | I222 | I222 | I222 |
| No. in asymmetric unit | 2 | 2 | 2 |
| Unit cell length (Å) | |||
| a | 118.96 | 121.15 | 121.31 |
| b | 131.77 | 132.05 | 131.75 |
| c | 179.86 | 180.76 | 180.02 |
| α = β = γ (°) | 90° | 90° | 90° |
| Wavelength (Å) | 0.9777 | 0.9780 | 0.9780 |
| Resolution (Å) | 20.0-2.20 | 20.0-2.45 | 20.0-2.35 |
| Highest resolution shell (Å) | 2.32-2.20 | 2.58-2.45 | 2.48-2.35 |
| Rmergea,b | 8.6 (41.7) | 9.9 (53.6) | 12.4 (57.6) |
| Rpim | 4.5 (24.5) | 5.0 (26.8) | 6.1 (28.6) |
| Total observations | 320088 (35997) | 259257 (37347) | 294919 (43041) |
| Total uniquec | 71165 (9915) | 53369 (7699) | 59835 (8694) |
| I/σ(I) | 11.4 (2.8) | 11.8 (2.7) | 10.4 (2.7) |
| Completeness (%) | 99.2 (95.9) | 99.8 (100.0) | 99.6 (100.0) |
| Multiplicity | 4.5 (3.6) | 4.9 (4.9) | 4.9 (5.0) |
| Wilson B factor (Å2) | 30.3 | 43.5 | 33.2 |
| Number of atoms in refinement | 10254 | 9793 | 9949 |
| Rwork | 0.168 (0.231) | 0.163 (0.225) | 0.162 (0.205) |
| Rfreed | 0.215 (0.298) | 0.219 (0.293) | 0.214 (0.249) |
| Average B factor | |||
| Protein (Å2) | 25.3 | 30.3 | 21.5 |
| Solvent (Å2) | 18.3 | 21.2 | 17.3 |
| Substrate (Å2) | |||
| Monomer A (Å2) | 49.9 | 42.8 | 55.0 |
| Monomer B (Å2) | 46.0 | 49.4 | 57.0 |
| Mean positional error (Å)e | 0.280 | 0.306 | 0.293 |
| RMSD in bond length (Å) | 0.008 | 0.013 | 0.013 |
| RMSD in bond angle (°) | 1.134 | 1.663 | 1.686 |
a The values in parentheses represent the values in the outermost resolution shell.
b Rmerge and Rpim are as defined in Ref. 45.
c Represents reflections with F > 0 σF, which were used in the refinement.
d 5.0% of the total reflections were used to generate the test set.
e Coordinate error as calculated by Luzatti plot.