Table 1. Results of quantum refinement with different weight factors for the Mn site in the B subunit of MnSOD.

The table shows seven key distances (N₁—N₃ are the coordinating N atoms of His26B, His74B and His163B), as well as Δd_av (the average difference in the seven distances between the quantum-refined structure and the structure used to calculate ΔE_QM1), RSZD averaged over the nine residues in the QM region and the strain energy (ΔE_QM1). The individual RSZD values are given in Table S1.

			Distance to Mn (Å)
w x	w c	w QM	N1	N2	OAsp	N3	OW	HW—NGln (Å)	OW—HW (Å)	Δdav (Å)	RSZDav	ΔEQM1 (kJ mol−1)
0	1	7.5	2.27	2.24	2.02	2.28	1.99	1.12	1.49	0.000	1.2	0
0.01	1	7.5	2.27	2.26	2.02	2.27	1.98	1.09	1.53	0.002	1.2	1
0.03	1	7.5	2.27	2.26	2.02	2.27	1.98	1.09	1.53	0.013	1.2	4
0.1	1	7.5	2.27	2.27	2.02	2.27	1.98	1.09	1.53	0.014	1.2	4
0.3	1	7.5	2.27	2.25	2.03	2.28	1.98	1.10	1.50	0.003	1.2	1
1	1	7.5	2.27	2.26	2.02	2.28	1.99	1.11	1.51	0.005	1.1	2
3	1	7.5	2.31	2.29	2.05	2.27	2.01	1.09	1.63	0.025	0.8	22
10	1	7.5	2.33	2.36	2.09	2.25	2.04	1.09	1.77	0.067	0.8	117
30	1	7.5	2.33	2.54	2.08	2.21	2.04	1.10	2.08	0.152	0.8	442
100	1	7.5	2.23	2.99	1.95	2.05	2.85	1.59	1.17	0.406	0.7	1615
1	0	0	4.21	6.04	3.30	2.33	3.53	1.50	2.07	1.341	0.3	1079359
Deposited			2.10	2.25	2.16	2.21	2.25	1.59	0.97	0.233	1.3	362