Table 2. Structure solution and refinement.

Values in parentheses are for the outer shell.

Resolution range (Å)	74.97–1.90 (1.949–1.900)
Completeness (%)	100 (100)
σ Cutoff	none
No. of reflections, working set	48919 (3625)
No. of reflections, test set	2567 (181)
Final R cryst	0.152 (0.24)
Final R free	0.185 (0.26)
No. of non-H atoms
Protein	4552
Ion	4
Ligand	76
Water	345
Total	4977
R.m.s. deviations
Bond lengths (Å)	0.012
Angles (°)	1.700
Average B factors (Å2)
Protein	37.23
Ion	29.48
Ligand	54.83
Water	42.25
Ramachandran plot
Most favoured (%)	96.50
Allowed (%)	3.32