. 2024 Jan 3;53(4):1794–1808. doi: 10.1039/d3dt03372d

Cu–ligand bond distances in AcoP from crystallographic and EXAFS data.

	AcoP red	AcoP ox	M171A (ox)	H166A (red)
	7Z3B	7Z3F	7Z3G	7Z3I
Cu–N(His85) (Å)	2.00 ± 0.005^a	2.04 ± 0.01^a	2.03 ± 0.015^a	1.92 ± 0.03^a
Cu–N(His85) (Å)	2.00 (0.011)^b	2.04 ± 0.01^a	2.03 ± 0.015^a	1.92 ± 0.03^a
Cu–S(Cys159) (Å)	2.23 ± 0.005^a	2.27 ± 0.06^a	2.25 ± 0.04^a	2.15 ± 0.015^a
Cu–S(Cys159) (Å)	2.20 (0.009)^b	2.27 ± 0.06^a	2.25 ± 0.04^a	2.15 ± 0.015^a
Cu–N(His166) (Å)	2.10 ± 0.005^a	2.18 ± 0.01^a	2.05 ± 0.005^a	—
Cu–N(His166) (Å)	2.00 (0.011)^b	2.18 ± 0.01^a	2.05 ± 0.005^a	—
Cu–S(Met171) (Å)	2.92 ± 0.06^a	2.77 ± 0.03^a	—	2.80 ± 0.015^a
Cu–S(Met171) (Å)	2.73 (0.059)^b	2.77 ± 0.03^a	—	2.80 ± 0.015^a

Determined by X-ray crystallography (molecule A and B averaged). See Table S1† for the complete set of values.

Determined by EXAFS. Estimated values after fitting the data are listed with Debye Waller terms (2σ²) in parentheses.