Table 1. Summary of free energy calculation results based on crystal structures. ΔG_calc is the calculated standard binding free energy; ΔG_exp is the experimental standard binding free energy. Reported are also the PDB files used as input and the experimental method used for the affinity measurement. All values are in kcal mol^{–1 α}. All errors are one standard deviation. This is an estimate of the typical ITC standard deviation (1σ) based on the variability of the affinity values observed in the ABRF-MIRG′02 inter-laboratory assessment;67^βthe error represents the standard deviation of two measurements; ^γno error reported as only a single experiment was performed. Values for the difference between ΔG_calc and ΔG_exp might appear inconsistent due to rounding.

Cpd	ΔGcalc	ΔGexp	ΔGcalc–ΔGexp	PDB	Exp method	Reference
1	–10.4 ± 0.6	–9.8 ± 0.1α	–0.6 ± 0.6	4OGI	ITC	68
2	–9.5 ± 0.4	–9.6 ± 0.1α	+0.2 ± 0.4	3MXF	ITC	69
3	–9.2 ± 0.5	–9.0 ± 0.1α	–0.2 ± 0.5	4MR3	ITC	70
4	–9.4 ± 0.8	–8.9 ± 0.1α	–0.4 ± 0.8	4OGJ	ITC	68
5	–8.6 ± 0.3	–8.8 ± 0.1β	+0.2 ± 0.3	4J0R	SPR	71
6	–9.9 ± 0.8	–8.2 ± 0.1α	–1.7 ± 0.8	3U5L	ITC	72
7	–5.9 ± 0.5	–7.8 ± 0.1α	+2.0 ± 0.5	4MR4	ITC	70
8	–7.8 ± 0.3	–7.4 ± 0.1α	–0.4 ± 0.3	3U5J	ITC	72
9	–7.7 ± 0.4	–7.3 ± 0.0β	–0.4 ± 0.4	3SVG	AlphaScreen	71
10	–5.9 ± 0.2	–6.3 ± 0.1β	+0.4 ± 0.3	4HBV	AlphaScreen	73
11	–5.4 ± 0.2	–5.6γ	+0.1 ± 0.2	Model	AlphaScreen	74

Statistics
Mean absolute error	0.6 ± 0.1
Root mean square error	0.8 ± 0.2
Pearson's r	0.84 ± 0.05
Spearman's ρ	0.82 ± 0.06