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. Author manuscript; available in PMC: 2013 Feb 6.
Published in final edited form as: Inorg Chem. 2012 Jan 6;51(3):1408–1418. doi: 10.1021/ic201643t

Table 1.

Experimental magnetic resonance parameters for wt and mutant blocked forms of SO and DFT-calculated magnetic resonance parameters for the sulfate- and sulfite-bound SO models.

Species hfi
nqi
ref
aiso/MHz (T11, T22, T33)/MHz e2Qq/h/MHz η
blocked R160Q hSO graphic file with name nihms348277t1.jpg 33S 2.1 (1.6, 2.5, −4.1) 36 0.2 this work
17Ocoordinated −9 (5,5, −10) 7 –
17Oremote −4.5 (1.25, 1.25, −2.5) 5 –
blocked wt hSO*† 33S 2.6 (−0.3, −0.3, 0.6) 36 – 27
blocked At-SO* 33S 3.3 (1.3, 1.5, −2.8) 40 0 23
SO-Sulfate (DFT) graphic file with name nihms348277t2.jpg 33S 3.33 (−0.53, −0.40, 0.92) 4.4 0.7 this work
17Ocoordinated −9.56 (6.06, 5.17, −11.22) 10.9 0.3
17Oremote graphic file with name nihms348277t3.jpg −1.23(a) (1.18, 1.17, −2.35) 10.6 0.1
0.02 (b) (0.00, −0.36, 0.36) 10.5 0.1
0.01 (c) (0.00, −0.27, 0.27) 10.9 0.1
17Ooxo 3.26 (−3.71, −2.34, 6.04) 1.2 1.0
SO-Sulfite (DFT) graphic file with name nihms348277t4.jpg 33S 1.91 (−0.69, −0.45, 1.14) 27.9 0.2 this work
17Ocoordinated −11.09 (9.34, 8.41, −17.75) 9.6 0.4
17Oremote graphic file with name nihms348277t5.jpg −1.71(a) (1.66, 1.60, −3.26) 9.5 0.3
−0.10(b) (0.08, 0.45, −0.53) 9.9 0.1
17Ooxo 3.61 (−4.38, −0.24, 4.62) 1.1 1.0
*

The 17O magnetic resonance parameters for these species have not been fully evaluated.

†

The blocked form of this enzyme was obtained only under low-pH conditions in the strict absence of Cl−.