. Author manuscript; available in PMC: 2011 Jun 22.

Published in final edited form as: J Phys Chem A. 2008 Dec 18;112(50):13172–13179. doi: 10.1021/jp8017875

Table 1.

Frequencies of isotopically sensitive modes of wild-type (WT) and D251N mutant of CYP101 and their isotopic shifts. Spectra were measured at 77 K.

	Frequency and isotopic shift [cm⁻¹] of
	ν(Fe-O) Δ[¹⁶O₂/¹⁸O₂ ; H₂O/D₂O]	ν(O-O) Δ[¹⁶O₂/¹⁸O₂ ; H₂O/D₂O]
WT^a
Fe(II)-O₂ [4]	546 [31 ; 0]	1139 [66 ; 0]
Fe(III)-O₂²⁻ [5a]	-	-
Fe(III)-O₂H⁻[5b]	559 [27 ; −3]	799 [40 ; −3]
D251N
Fe(II)-O₂ [4]	537 [30 ; 0]	1136 [66 ; 0] 1125 [65 ; +2]
Fe(III)-O₂²⁻ [5a]	553 [27 ; 0]	792 [38 ; 0]
Fe(III)-O₂H⁻ [5b]	564 [28 ; −2]	774 [37 ; −4]

data from ref. 42