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@ARTICLE{Shibazaki:887775,
      author       = {Shibazaki, Chie and Shimizu, Rumi and Kagotani, Yuji and
                      Ostermann, Andreas and Schrader, Tobias E. and Adachi,
                      Motoyasu},
      title        = {{D}irect {O}bservation of the {P}rotonation {S}tates in the
                      {M}utant {G}reen {F}luorescent {P}rotein},
      journal      = {The journal of physical chemistry letters},
      volume       = {11},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2020-04412},
      pages        = {492-496},
      year         = {2020},
      abstract     = {Neutron crystallography has been used to elucidate the
                      protonationstates for the enhanced green fluorescent
                      protein, which has revolutionized imagingtechnologies. The
                      structure has a deprotonated hydroxyl group in the
                      fluorescentchromophore. Also, the protonation states of
                      His148 and Thr203, as well as theorientation of a critical
                      water molecule in direct contact with the chromophore,
                      couldbe determined. The results demonstrate that the
                      deprotonated hydroxyl group in thechromophore and the
                      nitrogen atom ND1 in His148 are charged negatively
                      andpositively, respectively, forming an ion pair. The
                      position of the two deuterium atomsin the critical water
                      molecule appears to be displaced slightly toward the
                      acceptoroxygen atoms according to their omit maps. This
                      displacement implies the formationof an intriguing
                      electrostatic potential realized inside of the protein. Our
                      findingsprovide new insights into future protein design
                      strategies along with developments inquantum chemical
                      calculations.},
      cin          = {JCNS-FRM-II / JCNS-1 / MLZ},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106 / I:(DE-588b)4597118-3},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623)
                      / 6G15 - FRM II / MLZ (POF3-6G15)},
      pid          = {G:(DE-HGF)POF3-6G4 / G:(DE-HGF)POF3-6G15},
      experiment   = {EXP:(DE-MLZ)BIODIFF-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31880458},
      UT           = {WOS:000508473400022},
      doi          = {10.1021/acs.jpclett.9b03252},
      url          = {https://juser.fz-juelich.de/record/887775},
}