Table 3. Data-collection, processing and scaling statistics and twinning analysis.
Space group | P41 |
Unit-cell parameters (Å) | a = b = 60.99, c = 148.60 |
Resolution range (Å) | 50.0–2.10 (2.14–2.10) |
No. of observations | 211416 |
No. of unique reflections | 31421 |
Completeness (%) | 99.5 (93.5) |
Rmerge† | 0.075 (0.515) |
Mean I/σ(I) | 29.13 (2.39) |
Average redundancy | 6.7 (3.5) |
Estimated twinning fraction (%) | 37.2 |
Mean |L|‡ | 0.40 |
Mean |L2|‡ | 0.224 |
R merge = , where I i(hkl) is the ith observation of a symmetry-equivalent reflection hkl.
Mean |L| = 0.5 and mean |L 2| = 0.333 for untwinned data; mean |L| = 0.375 and mean |L 2| = 0.2 for twinned data.