Table 1.

Structural and electronic parameters for the ASM as a function of copper oxidation and O₂ binding

Property	2YET	[Cu(II)]	[Cu(I)]	[Cu(II)-O-O⋅]
Cu-Nδ (His1), Å	2.10	1.97	1.91	1.977
Cu-N (His1), Å	2.43	2.08	2.14	2.177
Cu-Nε (His86), Å	2.32	1.99	1.93	1.982
Cu charge	N/A	1.48	0.92	1.38
Rmsd, Å	N/A	0.37	0.77	0.53
Coordination geom./num.	DO/6	DO/6	T/4	TB/5

[Cu(II)] and [Cu(I)] represent the initial resting state and the reducing state, respectively. Cu charge represents Natural Population Analysis charges. Rmsd was calculated only with heavy atoms based on 2YET. DO, distorted octahedral; T, tetrahedral; TB, trigonal bipyramidal.