Table 1.
Summary of the data collection and refinement statistics.
| Crystallographic Parameter | COX-2:NS398 |
|---|---|
| Space group | I222 |
| No. in Asymmetric Unit | 2 |
| Unit cell length (Å) | |
| a | 120.43 |
| b | 131.21 |
| c | 179.57 |
| α=β=γ(°) | 90° |
| Wavelength (Å) | 0.9777 |
| Resolution (Å) | 20.0-3.00 |
| Highest resolution shell (Å)a | 3.16-3.00 |
| Rmergeb | 12.4 (47.5) |
| Rpim | 7.5 (28.5) |
| Total observations | 112276 (16511) |
| Total uniquec | 28681 (4158) |
| I/σ(I) | 9.8 (3.0) |
| Completeness (%) | 99.6 (100.0) |
| Multiplicity | 3.9 (4.0) |
| Wilson B factor (Å2) | 63.7 |
|
| |
| Number of atoms in refinement | 9237 |
| Rwork | 0.176 (0.252) |
| Rfreed | 0.225 (0.288) |
| Average B factor, protein (Å2) | 34.0 |
| Average B factor, solvent (Å2) | 23.8 |
| Average B factor, inhibitor (Å2): | |
| Monomer A (Å2) | 34.7 |
| Monomer B (Å2) | 41.9 |
| Mean positional error (Å)e | 0.434 |
| RMSD in bond length (Å) | 0.011 |
| RMSD in bond angle (°) | 1.465 |
| Ramachandran Plot (%) | |
| Favored | 97.2 |
| Allowed | 2.8 |
| Disallowed | 0 |
a
The values in parentheses represent the values in the outermost resolution shell.
b
RMERGE and RPIM as defined in [Evans, 2006 #27].
c
Represents reflections with F > 0 σF, which were used in the refinement.
d
5.1% of the total reflections were used to generate the test set.
e
Coordinate error as calculated by Luzatti plot.