Table 2.

Data collection and refinement statistics (molecular replacement)

Data collection
Space group	P212121
Lattice constants (Å)	a = 42.89 b = 43.96 c = 101.92
Resolution (Å)	42.89–1.8 (1.86–1.80)
Unique reflections	18 574
Average redundancy	6.87 (7.09)
Completeness (%)	99.9 (100.0)
Rmerge (%)	4.6 (39.4)
I/σ(I)	14.7 (3.5)
Refinement
Rwork (%)	20.08
Rfree (%)	22.61
Number of atoms
Protein	1341
Ligand	50
Water	89
RMSD from ideal values
Bond lengths (Å)	0.015
Bond angles (°)	1.50
Chiral volume (Å3)	0.07
Ramachandran
Most favored (%)	92.6
Additionally allowed (%)	6.1
Generously allowed (%)	0.0
Disallowed (%)	1.4