TABLE I.

3D-RISM parameters for crystal structure optimization and energy minimization. The grid spacing is in Å.

PDB/CSD ID	Spacing	Grid size	Solvent
ANOMEW40	0.33	84 × 72 × 96	0.005M MgCl2(aq)
1AHO41	0.4	120 × 108 × 80	Water
2IGD42	0.35	108 × 120 × 126	Water
1BZR43	0.35	108 × 190 × 192	Water
4LZT44	0.35	80 × 96 × 108	Water
2LZT45	0.35	80 × 96 × 108	Water
4YUL46	0.35	126 × 160 × 256	Water
2A4347	0.35	160 × 160 × 160	0.02M MgCl2, 0.14M KCl(aq)
480D48	0.35	90 × 90 × 224	1M NaCl(aq)
2QUS49	0.35	80 × 160 × 210	1M NaCl(aq)
1Y0Q50	1.0	96 × 144 × 224	0.02M MgCl2, 0.14M KCl(aq)
2OIU51	1.0	48 × 112 × 80	0.1M MgCl2, 1.29M NaCl(aq)