Table 2.

Data refinement statistics.

	Real	Real	Simulated multi-conformer	Simulated single-conformer	Simulated single-conformer
Model	Hand-built	Autobuild	Autobuild	Autobuild	Build-back
Resolution (Å)	1.45	1.45	1.45	1.45	2.0
Rwork	0.1463	0.1910	0.1664	0.1530	0.038
Rfree	0.1733	0.2091	0.1830	0.1624	0.055
Number of atoms	1375	1199	1177	1173	1269
Non-solvent	1165	988	968	945	1012
Solvent	210	211	209	228	271
Wilson B factor	11.27	11.64	12.53	12.71	12.71
RMSD bond lengths (Å)	0.015	0.007	0.008	0.007	0.016
RMSD bond angles (°)	1.60	1.20	1.15	1.06	1.60
Ramachandran favored (%)	98.51	97.60	96.75	95.83	98.43
Ramachandran outliers (%)	0.00	0.80	0.00	0.83	0.00
All-atom clash score 27a	17.27	10.42	7.43	3.27	2.9