Table 4. Structure refinement.

Values in parentheses are for the highest resolution shell.

Resolution range (Å)	49.94–1.94 (1.99–1.94)
Completeness (%)	98.1 (95.6)
No. of reflections
Working set	22561
Test set	2000
Final R cryst	0.1792 (0.1976)
Final R free	0.2019 (0.2348)
No. of non-H atoms
Total	1843
Protein	1621
Ligand	44
Solvent	178
R.m.s. deviations
Bonds (Å)	0.012
Angles (°)	1.27
Average B factors (Å2)
Overall	43.80
Protein	42.3
Ligand	69.9
Water	51.1
Ramachandran plot
Most favored (%)	97
Allowed (%)	3
Outliers (%)	0