Table 2. Structure solution and refinement.

Values in parentheses are for the outer shell.

Resolution range (Å)	28.8250–2.0000 (2.0465–2.0000)
Completeness (%)	99.9
σ Cutoff	F > 1.340σ(F)
No. of reflections, working set	42839 (2699)
No. of reflections, test set	2159 (123)
Final R cryst	0.193 (0.3380)
Final R free	0.218 (0.3970)
No. of non-H atoms
Protein	3546
Ligand	67
Water	220
R.m.s. deviations
Bonds (Å)	0.012
Angles (°)	1.276
Average B factors (Å2)
Protein	59.0
Ligand	67.3
Water	56.8
Ramachandran plot
Favoured regions (%)	98.65
Outliers (%)	0.23