Table 3.

Binding energy and interactions across different crenactin and actin interfaces

Measurement	4BQL_ACs	4BQL_AD	4BQL_BC	4BQL_BDs	3J8I	3J8A
Rosetta
Binding energy (dG_separated), REU	−29.83	−27.85	−37.15	−25.35	−16.26	−16.07
PDBePISA
Solvation energy (ΔiG), kcal/mol	−13.70	−12.60	−16.80	−15.1	−16.60	−15.10
No. of H bonds	16	17	14	13	5	8
No. of salt bridges	1	1	0	0	4	10
Interface area, Å2	1,124.6	1,113.7	1,269.6	1,099.2	1,149.0	1,093.2

The binding energy (dG_separated) was calculated with Rosetta for the relaxed interface structures. The binding energy ΔⁱG, the numbers of hydrogen bonds and salt bridges across the different interfaces, and the interface area were determined using the PISA webserver. REU, Rosetta energy units.