Table 1.
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.