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@ARTICLE{Casadei:188457,
      author       = {Casadei, C. M. and Gumiero, A. and Metcalfe, C. L. and
                      Murphy, E. J. and Basran, J. and Concilio, M. G. and
                      Teixeira, S. C. M. and Schrader, T. E. and Fielding, A. J.
                      and Ostermann, A. and Blakeley, M. P. and Raven, E. L. and
                      Moody, P. C. E.},
      title        = {{N}eutron cryo-crystallography captures the protonation
                      state of ferryl heme in a peroxidase},
      journal      = {Science},
      volume       = {345},
      number       = {6193},
      issn         = {1095-9203},
      address      = {Washington, DC [u.a.]},
      publisher    = {American Association for the Advancement of Science64196},
      reportid     = {FZJ-2015-01833},
      pages        = {193 - 197},
      year         = {2014},
      abstract     = {Heme enzymes activate oxygen through formation of transient
                      iron-oxo (ferryl) intermediates of the heme iron. A
                      long-standing question has been the nature of the
                      iron-oxygen bond and, in particular, the protonation state.
                      We present neutron structures of the ferric derivative of
                      cytochrome c peroxidase and its ferryl intermediate; these
                      allow direct visualization of protonation states. We
                      demonstrate that the ferryl heme is an Fe(IV)=O species and
                      is not protonated. Comparison of the structures shows that
                      the distal histidine becomes protonated on formation of the
                      ferryl intermediate, which has implications for the
                      understanding of O–O bond cleavage in heme enzymes. The
                      structures highlight the advantages of neutron
                      cryo-crystallography in probing reaction mechanisms and
                      visualizing protonation states in enzyme intermediates.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / Neutronenstreuung ; JCNS-1},
      ddc          = {500},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-54G24},
      experiment   = {EXP:(DE-MLZ)BIODIFF-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000339409900048},
      pubmed       = {pmid:25013070},
      doi          = {10.1126/science.1254398},
      url          = {https://juser.fz-juelich.de/record/188457},
}