Abstract
We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S 1 Mn 4(IV,III,IV,III) state, where Ca 2+ is bridged to manganese centers by the carboxylate moieties of D170 and A344 on the basis of the new X-ray diffraction (XRD) model recently reported at 1.9 Å resolution. The model is also consistent with high-resolution spectroscopic data, including polarized extended X-ray absorption fine structure data of oriented single crystals. Our results provide refined intermetallic distances within the Mn cluster and suggest that the XRD model most likely corresponds to a mixture of oxidation states, including species more reduced than those observed in the catalytic cycle of water splitting.
| Original language | English |
|---|---|
| Pages (from-to) | 6308-6311 |
| Number of pages | 4 |
| Journal | Biochemistry |
| Volume | 50 |
| Issue number | 29 |
| DOIs | |
| Publication status | Published - Jul 26 2011 |
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ASJC Scopus subject areas
- Biochemistry
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S 1-state model of the O 2-evolving complex of photosystem II. / Luber, Sandra; Rivalta, Ivan; Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren; Kamiya, Nobuo; Brudvig, Gary W.; Batista, Victor S.
In: Biochemistry, Vol. 50, No. 29, 26.07.2011, p. 6308-6311.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - S 1-state model of the O 2-evolving complex of photosystem II
AU - Luber, Sandra
AU - Rivalta, Ivan
AU - Umena, Yasufumi
AU - Kawakami, Keisuke
AU - Shen, Jian-Ren
AU - Kamiya, Nobuo
AU - Brudvig, Gary W.
AU - Batista, Victor S.
PY - 2011/7/26
Y1 - 2011/7/26
N2 - We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S 1 Mn 4(IV,III,IV,III) state, where Ca 2+ is bridged to manganese centers by the carboxylate moieties of D170 and A344 on the basis of the new X-ray diffraction (XRD) model recently reported at 1.9 Å resolution. The model is also consistent with high-resolution spectroscopic data, including polarized extended X-ray absorption fine structure data of oriented single crystals. Our results provide refined intermetallic distances within the Mn cluster and suggest that the XRD model most likely corresponds to a mixture of oxidation states, including species more reduced than those observed in the catalytic cycle of water splitting.
AB - We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S 1 Mn 4(IV,III,IV,III) state, where Ca 2+ is bridged to manganese centers by the carboxylate moieties of D170 and A344 on the basis of the new X-ray diffraction (XRD) model recently reported at 1.9 Å resolution. The model is also consistent with high-resolution spectroscopic data, including polarized extended X-ray absorption fine structure data of oriented single crystals. Our results provide refined intermetallic distances within the Mn cluster and suggest that the XRD model most likely corresponds to a mixture of oxidation states, including species more reduced than those observed in the catalytic cycle of water splitting.
UR - http://www.scopus.com/inward/record.url?scp=79960499719&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79960499719&partnerID=8YFLogxK
U2 - 10.1021/bi200681q
DO - 10.1021/bi200681q
M3 - Article
C2 - 21678908
AN - SCOPUS:79960499719
VL - 50
SP - 6308
EP - 6311
JO - Biochemistry
JF - Biochemistry
SN - 0006-2960
IS - 29
ER -