. 2004 Jul 19;101(30):10913–10918. doi: 10.1073/pnas.0402711101

Table 2. Calculated microscopic pK values for the addition of a single proton to the μ₂-sulfides of the cluster and S^γ of the cysteine ligands and comparison of calculated macroscopic pK values with the experimental results.

	Calculated microscopic pK values
	Cysteine ligands		μ₂-sulfides		Macroscopic pK values
Protein	C139	C158	S1	S2	Calculated	Experimental
WT	2.1	0.5	8.8	7.5	8.9	9.77
S163A	2.0	1.3	10.5	8.3	10.5	>11
Y165F	4.1	1.2	9.3	8.2	9.3	>11

Table 2. Calculated microscopic pK values for the addition of a single proton to the μ2-sulfides of the cluster and Sγ of the cysteine ligands and comparison of calculated macroscopic pK values with the experimental results.