Table 1.

Data and refinement statistics

Data
Space group	P1
a, b, c, Å	44.89, 54.08, 70.62
α, β, γ, deg	93.32, 94.01, 90.01
Unique reflections	16249 to 2.73 Å
Test set	1179
Resolution/last shell, Å	40–2.73/2.78–2.73
I/σ(I)	14.3/1.6
Rmerge*, %	11.5/48.9
Completeness, %	96.4/95.8
Overall redundancy	1.8
Refinement statistics
Rcryst†	24.7
Rfree‡	27.2
Wilson B, Å2	20.6
B, Å2	31.3
rmsd§ bond lengths, Å2	0.010
rmsd§ bond angles, deg	1.4
Ramachandran distribution
Most favored, %	85
Allowed, %	15
Outside allowed, %	0
Water molecules	51

^*R_merge = ∑_hkl∑_i|AFI_i − 〈I〉|/∑_hkl∑_iI_i, for all data I/σ(I) > −3. 

^† R_cryst = ∑_hkl∥F_obs| − |F_calc∥/∑_hkl|F_obs|, includes all data. 

^‡ R_free uses 6.7% of the data for the test set. Test set was selected using thin randomly chosen resolution shells (37, 38) to remove noncrystallographic symmetry relationships between reflections. 

^§ rmsd, root-mean-square deviation.