TABLE 1.
Data collection statistics
The values within parentheses are for the highest resolution shell, and the formulas for Rmerge and Rp.i.m. were taken from Weiss (52).
| Steroid-freea | 4-AD | |
|---|---|---|
| European Synchrotron Radiation Facility beamline | BM16 | ID14-1 |
| Wavelength (Å) | 1.00 | 0.93 |
| Space group | C2221 | C2221 |
| Unit cell parameters | ||
| a (Å) | 99.2 | 99.8 |
| b (Å) | 114.3 | 116.1 |
| c (Å) | 110.2 | 110.2 |
| α (°) | 90 | 90 |
| β (°) | 90 | 90 |
| γ (°) | 90 | 90 |
| Resolution (Å) | 1.6 (1.69–1.60) | 1.6 (1.69–1.60) |
| Rmergeb | 0.081 (0.319) | 0.110 (0.373) |
| Rp.i.mc | 0.023 (0.138) | 0.055 (0.201) |
| Total number of observations | 888,741 (80,282) | 390,566 (38,365) |
| Total number of unique reflections | 80,282 (9,999) | 80,072 (8,955) |
| Mean I/σ(I) | 22.6 (4.7) | 10.5 (3.2) |
| Completeness (%) | 97.0 (83.8) | 95.2 (74.1) |
| Multiplicity | 11.1 (6.1) | 4.9 (4.3) |
a Data collection statistics according to van Oosterwijk et al. (10).
b Rmerge = ΣhklΣi|Ii(hkl) − (I(hkl)|/ΣhklΣiIi(hkl).
c Rp.i.m. = Σhkl(1/(N − 1))½Σi|Ii(hkl) − (I(hkl)|/ΣhklΣiIi(hkl).