Table 3.

Data collection and refinement statistics

Data collection
Wavelength (Å)	0.97872
Resolution (Å)a	50.0-3.2 (3.26-3.2)
Space group	P31
Molecules per a.u.	4
Cell dimensions a,b,c; (Å); α, β, γ; (°)	68.03×68.03×276.95; 90×90×120
Reflections	23488
Uniquea
Average redundancya	3.5 (2.9)
Completeness (%)a	98.3 (97.9)
Rmerge (%)a,b	11.5 (0.83)
Output <I/sigI>a	10.1 (1.22)
Refinement
Rwork (%)c	21.86
Rfree (%)d	27.04
r.m.s.d.e from ideality
Bonds (Å)	0.003
Angles (°)	0.569
Wilson B-factor (Å2)	57.6
Average B, all atoms (Å2)	53.0
Average B, ligand, BeF3− (4) (Å2)	42.5
Ramachandranf
Favored (%)	97.10
Allowed (%)	2.90
Outliers (%)	0.00
PDB ID	5HEV

^aValues for the last shell are in parenthesis

^bR_merge = Σ|I − <I> |/ Σ I, where I is measured intensity for reflections with indices of hkl

^cR_work = Σ|F_o − F_c |/ Σ| F_o | for all data with F_o > 2 σ (F_o) excluding data to calculate R_free

^dR_free = Σ|F_o − F_c |/ Σ|F_o| for all data with F_o > 2 σ (F_o) excluded from refinement.

^eRoot mean square deviation