Table 3. Crystallographic Data for PMC-567.
| Crystallographic Variables/Parameters | Data |
|---|---|
| Wavelength (Å) | 1.0332 |
| Resolution (Å) | 25 to 2.0 |
| Space group | P43212 |
| Cell dimensions (Å) | a = b = 65.94 |
| c = 191.85 | |
| Asymmetric unit | One molecule |
| Total observations | 398,668 |
| Unique reflections | 28,924 |
| Completeness (%) | 95.2 (93.0) |
| Rsyma,b | 9.4 (58.9) |
| Refinement | |
| Resolution (Å) | 25 to 2.2 |
| No. of reflections | 19,938 (89.2%) |
| Rcrystc | 22.2 |
| Rfreed | 28.7 |
| rmsd bonds (Å)e | 0.008 |
| rmsd angles (°) | 1.196 |
| No. of atoms | |
| Protein | 2,252 |
| Water | 199 |
a
Numbers in parentheses refer to the highest resolution shell.
b
Rsym = ΣIh – <Ih>|/ΣIh, where <Ih> is the average intensity over symmetry equivalent reflections.
c
Rcryst = Σ|Fobs – Fcalc|/ΣFobs, where summation is over the data used for refinement.
d
Rfree was calculated as for Rcryst using 5% of the data that was excluded from refinement.
e
rmsd, root mean square deviation.