Table 1.

Crystallographic data collection and refinement statistics

Space group	P212121
Unit cell, Å	a = 69.31, b = 89.52, c = 93.96
Resolution, Å	64–1.4
Number of observed reflections	731,202
Number of unique reflections	115,006
Completeness (%) overall (final shell)	99.2 (93.7)
I/σ(I) overall (final shell)	72.3 (28.5)
Rsym (%)* overall (final shell)	4.2 (9.2)
Wilson B factor, Å2	11.6
Rcryst, %†	17.6
Rfree, %‡	19.3
Number of atoms	5,626
Average overall B factor, Å2	12.4
rms bond lengths, Å	0.005
rms bond angles, °	1.4

^*R_sym = Σ_hkl(Σ_I(|I_hkl,I − 〈I_hkl〉|))/Σ_hkl,II_khl,I, where I_hkl,I is the intensity of an individual reflection, and 〈I_hkl〉 is the mean intensity of that reflection. 

^† R_cryst = Σ_hkl(∥F_obshkl| − |F_calchkl∥)/|F_obshkl|, where |F_obshkl| and |F_calchkl| are the observed and calculated structure factor amplitudes for reflections used during refinement (working set). 

^‡ R_free is equivalent to R_cryst but calculated with reflections omitted from the refinement process (test set).