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. Author manuscript; available in PMC: 2019 Feb 5.
Published in final edited form as: J Am Chem Soc. 2018 Sep 28;140(40):12947–12963. doi: 10.1021/jacs.8b07613

Table 3.

Hyperfine parameters for 15N coordinated to Fe.

System g1 g2 g3 A(15N) (MHz)
 Euler angle [α, Β, γ]° aiso (MHz) T (MHz) r15 N-M (Å) Ref.
A1 A2 A3
15Na-Arg 1.993 1.941 1.847 3.65 4.10 7.23 [150, 35, 0] 4.99 0.67 1.99a this work
15Nb-Arg 0.70 1.28 1.79 [0, 42, 0] 1.26 0.27 3.14a this work
15Nδ-His-1b 2.008 1.91 1.79 4.8 4.8 8.4 - 6.0 1.2 - 79
15Nδ-His-2 6.5 6.5 10.4 - 7.8 1.3 - 79
15Nε-His 0.25-0.4 - - - - 79
15Nδ-His-1c 2.13 1.92 1.78 3 6.5 11.5 - 7 2.5 - 80
15Nδ-His-2 0 6 9 - 5 2.25 - 80
15Nε-His ~0.20 - - - - 80
15Nδ-His-1d 2.03 1.90 1.76 5.0 5.0 9.8 - 6.6 1.6 - 81
15Nδ-His-2 6.1 6.1 9.9 - 7.6 1.5 - 81
15Nε-His 0.30-0.40 - - - - 81
15Nδ-His-1e 2.01 1.93 1.76 4.6 5.4 8.1 [0, 35, 0] 6.0 1.1 - 82
15Nδ-His-2 6.4 7.0 9.8 [0, 50, 0] 7.7 1.1 - 82
15Nδ-His-1e 2.01 1.91 1.70 5.4 5.4 8.4 [0, 38, 0] 6.4 1.0 - 71
15Nδ-His-2 6.3 6.7 10.2 [0, 45, 0] 7.7 1.2 - 71
15Nδ-Hisf 2.005 1.937 1.895 6.9 6.9 10.2 - 8 1.1 - 83
15Nε-His ~0.5 - - - - 83
15Nδ-Hisg 2.007 1.937 1.897 7.4 7.5 11.4 [105, 57, 54] 8.77 1.32 - 74
15Nε-His ~0.80 - - - - 74
Hemeh 5.97 5.97 2.0 −13.86 −9.65 −10.06 - −11.19 1.33 - 84
MoaAi 2.063 1.897 1.897 ~6.10 - - - ~1.94 85
MoaA ~0.50 - - - ~3.0 85
MoaA ~0.20 - - - ~4.2 85
CPO-Naj 2.32 2.16 1.95 4.6 4.1 3.7 - 4.1 ~0.25 - 86
CPO-Nb 7.6 7.6 7.6 - 7.6 ~0 - 86
CPO-Nc 8.7 7.9 7.3 - 7.9 ~0.3 - 86
CPO-Nd 9.0 8.3 7.5 - 8.2 ~0.4 - 86
PFL-AEk 2.01 1.88 1.87 9.7 6.0 3.5 [0, 30, 0] 6.4 ~1.65 - 87-88
LAMl 2.00 1.90 1.85 ~9.10 - - - - 89
a

The distance is from 15Na,b-Arg260 to the ferrous of [2Fe-2S] cluster, based on the BS-DFT optimized geometry of model A of the paramagnetic intermediate.

b

Reiske type [2Fe-2S]+ cluster (at pH = 7) from hyperthermostable archaeal sulredoxin (SDX) from Sulfolobus tokodaii strain 7. 15Nδ-His-1 and 15Nδ-His-2 are two 15N direct coordinated to Fe, while 15Nε-His are the remote 15N of histidyl ligands.

c

Reiske type [2Fe-2S]+ cluster (at pH =13) from hyperthermostable archaeal sulredoxin (SDX) from Sulfolobus tokodaii strain 7.

d

Reiske type [2Fe-2S]+ cluster (at pH = 7) from bc1 complex of Rhodobacter sphaeroides.

e

Reiske type [2Fe-2S]+ cluster (at pH = 7) of Phthalate Dioxygenase (PDO) from Pseudomonas cepacia.

f

Rat mitoNEET type [2Fe-2S]+ cluster.

g

Human mitoNEET type [2Fe-2S]+ cluster.

h

Take an average of four histidine 15N of Heme.

i

Guanosine 5′-triphosphate (5′-GTP) binding to [4Fe-4S]+ cluster of MoaA.

j

Four pyrrole-nitrogen of chloroperoxidase (CPO).

k

15N-amino SAM binds to [4Fe-4S]+ cluster of pyruvate formate-lyase activating enzyme (PFL-AE) after SAM cleavage.

l

15N-amino SAM binds to [4Fe-4S]+ cluster of lysine 2,3-aminomutase (LAM) after SAM cleavage.