Table 2.
Refinement statistics
|
|
Aniracetam |
CX614 |
|---|---|---|
| Resolution (Å) | 30.0-1.65 | 30.0-1.70 |
| Rwork (%)a | 19.9 | 20.9 |
| Rfree (%)b | 22.1 | 22.3 |
| # Protein atoms | 4024 | 11776 |
| # Water molecules | 711 | 776 |
| # Ligand atoms | 62 | 196 |
| Mean B value (Å2) | 18.3 | 19.2 |
| rms deviations from ideality: bonds/angles (Å/°) |
0.005/1.22 |
0.005/1.20 |
cIn the refinements, there were two aniracetam and two fluorowillardiine molecules in the Ani/FW complex and six CX614 and six quisqualate molecules in the CX614/Quis complex.
Rwork = (Σ∥Fo| - |Fc∥)/Σ|Fo|, where Fo and Fc denote observed and calculated structure factors, respectively.
Ten percent of the reflections were set aside for calculation of Rfree.