Table 1.

X-ray diffraction data statistics

Number of measured reflections	489,969
Number of independent reflections	112,293
Number of reflections with I > 3σI	79,868
Rmerge(I)* (%)	5.5
Rw(F) and Rwfree† (%)
Spherical atom model	9.2  9.6
Multipolar atom model	9.0  9.4

^*R_merge(I) = Σ (n/(n − 1))^1/2|I − 〈I〉|/Σ I, where n is the number of equivalent reflections measured. 

^† R_w(F) = [Σ w⋅(|F_obs| − |F_calc|)²/Σ w⋅|F_obs|²]^1/2, where w = 1/σ² (F_obs).