Anisotropic Magnetic Spin Interactions of Transition Metal …
55
Fig. 7 1 H-ENDOR spectra of the Ni–B state in protein single crystals of the [NiFe]-hydrogenase
from D. vulgaris Miyazaki F. Tracing, analysis and structural assignment. Adapted from [81] with
permission of the publisher. Copyright 2005, SBIC
Table 4 Comparison of experimental 1 H hyperfine interactions from ENDOR crystallography of
protein single crystals and calculated hyperfine tensors in MHz of Ni–B in [NiFe]-hydrogenase [81]
a iso (A aniso )
Experimental
Calculated
ZORA
SOMFI
1 H β1 –Cys549
13.0
(−2.2, −1.7, 3.9)
14.1
(−1.7, −0.9, 2.6)
9.4
(−1.5, −0.9, 2.4)
1 H β2 –Cys549
11.2
(−1.1, −1.1, 2.2)
12.9
(−2.3, −1.1, 3.4)
8.1
(−2.3, −1.4, 3.7)
μ–OH 1
−3.9
(−4.3, −3.1, 7.5)
Endo −1.5
(−4.4, −3.0, 7.4)
−0.8
(−5.8, −4.2, 9.9)
Exo +1.6
(−3.8, −2.5, 6.3)
+4.6
(−5.0, −4.1, 9.1)
55
Fig. 7 1 H-ENDOR spectra of the Ni–B state in protein single crystals of the [NiFe]-hydrogenase
from D. vulgaris Miyazaki F. Tracing, analysis and structural assignment. Adapted from [81] with
permission of the publisher. Copyright 2005, SBIC
Table 4 Comparison of experimental 1 H hyperfine interactions from ENDOR crystallography of
protein single crystals and calculated hyperfine tensors in MHz of Ni–B in [NiFe]-hydrogenase [81]
a iso (A aniso )
Experimental
Calculated
ZORA
SOMFI
1 H β1 –Cys549
13.0
(−2.2, −1.7, 3.9)
14.1
(−1.7, −0.9, 2.6)
9.4
(−1.5, −0.9, 2.4)
1 H β2 –Cys549
11.2
(−1.1, −1.1, 2.2)
12.9
(−2.3, −1.1, 3.4)
8.1
(−2.3, −1.4, 3.7)
μ–OH 1
−3.9
(−4.3, −3.1, 7.5)
Endo −1.5
(−4.4, −3.0, 7.4)
−0.8
(−5.8, −4.2, 9.9)
Exo +1.6
(−3.8, −2.5, 6.3)
+4.6
(−5.0, −4.1, 9.1)