Table 1.
Summary of diffraction data processing and refinement statistics
| Parameter | Data Processing |
|---|---|
| Space group | F4132 |
| Unit cell dimensions (Å) | a = b = c = 608.58 |
| Resolution range (Å)a | 80-6.5 (6.61-6.50) |
| # Observations | 370,209 |
| Unique Reflections | 19,447 |
| Redundancy | 19.0 (19.6) |
| Rmerge (%)b | 16.9 (53.5) |
| <I>/<σI> | 30.2 (7.5) |
| Completeness (%) | 99.9 (100) |
| cRcryst / Rfree | 0.278 / 0.269 |
a
Numbers in parentheses are values in highest resolution shell
b
Rmerge = ∑hkl ∑i ∣Ii(hkl) - <I(hkl)>∣/∑hkl ∑i Ii(hkl), where Ii(hkl) is the ith observation of a symmetry equivalent of reflection hkl.
c
Rfree was calculated with 1953 reflections (10% of data) selected randomly