Table I.

5CRO lattice: MM-PBSA energies of crystal packing interfaces^a

Interfaceb	ΔEvdwc	ΔEele	ΔEele + ΔGPB	ΔGtot
1	−73.46 ± 0.74d	191.26 ± 11.45	36.62 ± 2.08	−49.19 ± 1.60
	−76.19 ± 1.46	44.54 ± 11.73	36.11 ± 1.94	−52.57 ± 1.76
2	−73.47 ± 0.86	241.91 ± 8.42	41.18 ± 1.27	−44.37 ± 0.98
	−73.94 ± 1.02	73.65 ± 9.42	35.11 ± 1.18	−50.57 ± 1.13
3	−10.49 ± 0.77	8.98 ± 3.72	−5.07 ± 1.52	−19.78 ± 1.62
	−10.07 ± 0.91	−30.12 ± 5.43	−1.85 ± 1.97	−15.92 ± 1.75
4	−8.99 ± 0.66	7.07 ± 5.07	−4.67 ± 1.35	−17.94 ± 1.18
	−8.89 ± 0.54	−15.55 ± 9.73	1.30 ± 2.24	−11.25 ± 2.14
5	−47.27 ± 0.66	62.35 ± 4.26	3.73 ± 1.22	−52.58 ± 1.35
	−45.61 ± 0.87	31.83 ±11.04	9.67 ± 2.22	−44.29 ± 2.20
6	−48.18 ± 0.58	64.25 ± 4.99	4.46 ± 1.59	−52.73 ± 1.71
	−46.38 ± 0.75	21.16 ± 6.03	9.35 ± 1.94	−45.56 ± 1.94
7	−23.18 ± 1.71	92.14 ±10.72	8.43 ± 1.38	−19.62 ± 1.64
	−23.00 ± 1.13	18.69 ± 7.24	8.84 ± 0.99	−18.98 ± 1.07
8	−20.72 ± 1.91	80.54 ± 6.38	14.13 ± 1.20	−10.65 ± 1.08
	−15.86 ± 1.47	29.45 ± 4.91	10.66 ± 1.04	−8.53 ± 0.89
9e	−21.12 ± 0.80	272.41 ± 3.23	16.95 ± 0.92	−7.85 ± 0.53
	−19.53 ± 1.19	143.22 ± 2.86	12.96 ± 0.58	−9.92 ± 1.08
10	−46.28 ± 0.39	340.35 ± 4.75	26.09 ± 0.79	−25.89 ± 0.70
	−42.00 ± 0.82	217.03 ± 3.83	21.74 ± 0.73	−25.65 ± 0.90
11	−23.43 ± 0.73	232.25 ± 3.01	17.87 ± 0.31	−9.76 ± 0.68
	−21.09 ± 0.84	137.38 ± 3.42	15.18 ± 0.62	−9.56 ± 0.45
12	−44.91 ± 0.55	266.81 ± 3.21	20.76 ± 0.55	−29.97 ± 0.58
	−42.76 ± 0.40	199.12 ± 3.12	22.95 ± 0.41	−25.31 ± 0.67
13	−16.78 ± 0.96	273.33 ± 2.65	14.39 ± 0.60	−5.24 ± 0.67
	−21.09 ± 0.89	159.84 ± 2.80	13.71 ± 0.72	−10.87 ± 0.62
14	−15.45 ± 0.85	346.50 ± 3.59	13.15 ± 0.46	−4.94 ± 0.61
	−16.56 ± 0.66	174.10 ± 2.24	11.19 ± 0.39	−8.14 ± 0.55

^aFor each packing interface, MM-PBSA energies (kcal/mol) are presented for the WT (rows with normal font) and mutant (rows with italicized font) crystal simulations.

^bThe source and target chains for each interface are the following: 1: A(x,y,z), C(x,y,z); 2: B(x,y,z), O(x,y,z); 3: A(x,y,z), O(x,y,z); 4: B(x,y,z), C(x,y,z); 5: A(x,y,z), B(x,y,z); 6: C(x,y,z), O(x,y,z); 7: C(x,y,z), A(-y-1,x-y-1,z); 8: B(x,y,z), A(-y-1,x-y-1,z); 9: B(x,y,z), A(-x-2/3,-x+y-1/3,-z-1/3); 10: B(x,y,z), B(-x-2/3,-x+y-1/3,-z-1/3); 11: B(x,y,z), B(x-y-2/3,-y-4/3,-z-1/3); 12: C(x,y,z), C(y,x,-z); 13: O(x,y,z), C(y,x,-z); 14: O(x,y,z), O(-y-1,x-y,z). For the heterotypic interfaces (1, 2, 3, 4, 5, 6, 7, 8, 9, 13, and 14), each energy term is averaged over 18 unique copies in the unit cell. Energy terms for the homotypic interfaces (10, 11, and 12) are averaged over nine unique copies.

^cΔE_vdw: van der Waals energy; ΔE_ele: MM electrostatic energy; ΔE_ele + ΔG_PB: net electrostatic contribution (where ΔG_PB is the electrostatic solvation free energy, determined using the PB equation); ΔG_tot: total binding energy. The individual solvation free energy terms (ΔG_np and ΔG_PB) are not presented.

^cStandard errors are computed as σ/N^1/2, where σ is the standard deviation of the averages over the total number of copies (N) of an interface in the unit cell.

^dInterfaces with mutation sites (9, 11, 13, and 14) are denoted by bold and underlined font.