. 2010 Jun 16;98(12):2984–2992. doi: 10.1016/j.bpj.2010.02.057

Table 1.

Refinement statistics

Molecule	d_min (Å)	Scattering model	N_par	N_hkl	R_work / R_free (%)		Relative energy (Kcal/mol)
Molecule	d_min (Å)	Scattering model	N_par	N_hkl	F_obs/σ(F_obs)>0	F_obs/σ(F_obs)>3	Relative energy (Kcal/mol)
Lysozyme	0.65	IAM	20681	187165	8.40 / 9.05	8.21 / 8.87	109.3
		AMOEBA-IAS	21887	187165	7.87 / 8.60	7.66 / 8.38	0
Trypsin	0.84	IAM	29523	138150	10.90 / 11.62	10.60 / 11.28	93.4
		AMOEBA-IAS	30597	138150	10.45 / 11.11	10.16 / 10.77	0
DNA^∗	0.89	IAM	7786	30475	14.21 / 16.59	14.10 / 16.37	NA

^∗

For the DNA case, only the IAM model with AMOEBA chemical forces was used, because the AMOEBA-IAS model did not lead to a significant statistical improvement (data not shown).