Table 4. Structure solution and refinement.

Values in parentheses are for the outer shell.

Resolution range (Å)	46.99–2.03 (2.08–2.03)
Completeness (%)	99.7 (98.9)
No. of reflections, working set	45545
No. of reflections, test set	2297
Final R cryst	0.191 (0.288)
Final R free	0.229 (0.348)
No. of non-H atoms
Protein	4499
Ion	62
Ligand	48
Water	635
Total	5196
R.m.s. deviations
Bonds (Å)	0.008
Angles (°)	1.225
Average B factors (Å2)
Protein	19.7
Ion	52.6
Ligand	27.7
Water	25.7
Ramachandran plot
Most favoured (%)	94.6
Allowed (%)	4.5