Table 3. Co-Crystal Data collection, processing and refinement statistics.
| Data collection statistics | |
| Wavelength (Å) | 1.5418 |
| Resolution (Å) | 2.40 (2.53–2.40)a |
| Space group | P42212 |
| Cell dimensions (Å) | a = b = 84.78, c = 83.92 |
| Rmerge (%)b | 10.6 (42.0) |
| Total number of observations | 83110 (9752) |
| Total number of unique observations | 12296 (1718) |
| Mean I/σI | 13.7 (3.9) |
| Completeness (%) | 98.8 (97.3) |
| Multiplicity | 6.8 (5.7) |
| Refinement statistics | |
| Rwork (%)c | 19.78 |
| Rfree (%)d | 25.39 |
| Number of residues | 299 |
| Number of water molecules | 97 |
| Ligands | 1 |
| RMSD bond length (Å) | 0.002 |
| RMSD bond angle (o) | 0.57 |
| Ramachandran statistics | |
| Preferred regions (%) | 97.3 |
| Allowed regions (%) | 2.7 |
| Outliers (%) | 0 |
aValues for outer shells are given in parenthesis.
bRmerge = Σj|<I> − Ij|/Σ<I> where Ij is the intensity of the jth reflection and <I> is the average intensity.
cRwork = Σhkl|Fo − Fc|/Σhkl|Fo|.
dRfree was calculated as for Rwork but on 5% of the data excluded from the refinement calculation.