TABLE 1.
Crystallographic statistics for the G533V·AA and muCOX-2·αLA crystal structures
| Crystallographic parameter | G533V·AA | muCOX-2·αLA |
|---|---|---|
| Space group | I222 | I222 |
| No. in asymmetric unit | 2 | 2 |
| Unit cell length (Å) | ||
| a | 122.26 | 120.38 |
| b | 133.51 | 132.13 |
| c | 181.09 | 180.44 |
| α = β = γ (°) | 90 | 90 |
| Wavelength (Å) | 0.9780 | 0.9767 |
| Resolution (Å) | 20.0–2.15 | 20.0–2.10 |
| Highest resolution shell (Å)a | 2.27–2.15 | 2.21–2.10 |
| Rmergeb | 8.7 (44.7) | 9.8 (51.6) |
| Rpim | 4.2 (22.5) | 4.9 (28.1) |
| Total observations | 413,405 (56,778) | 393,667 (48,789) |
| Total uniquec | 80,417 (11,651) | 83,235 (11,763) |
| I/σ(I) | 12.7 (3.3) | 10.9 (2.7) |
| Completeness (%) | 99.9 (99.9) | 99.3 (96.9) |
| Multiplicity | 5.1 (4.9) | 4.7 (4.1) |
| Wilson B factor (Å2) | 29.5 | 26.6 |
| No. of atoms in refinement | 10,096 | 9,969 |
| Rwork | 0.170 (0.233) | 0.159 (0.206) |
| Rfreed | 0.210 (0.272) | 0.203 (0.269) |
| Average B factor, protein (Å2) | ||
| Monomer A | 29.7 | 26.3 |
| Monomer B | 29.7 | 30.1 |
| Average B factor, solvent (Å2) | 23.5 | 28.2 |
| Average B factor, substrate (Å2) | ||
| Monomer A | 59.0 | 47.8 |
| Monomer B | 59.1 | 51.2 |
| Mean positional error (Å)e | 0.299 | 0.230 |
| r.m.s.d.f in bond length (Å) | 0.010 | 0.024 |
| r.m.s.d. in bond angle (°) | 1.266 | 2.044 |
a The values in parentheses represent the values in the outermost resolution shell.
b Rmerge and Rpim as defined in Ref. 39.
c Represents reflections with F > 0 σF that 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.
f r.m.s.d, root mean square difference.