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2018 ; 5
(Pt 4
): 375-381
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Identification of ions in experimental electrostatic potential maps
#MMPMID30002838
Wang J
; Liu Z
; Frank J
; Moore PB
IUCrJ
2018[Jul]; 5
(Pt 4
): 375-381
PMID30002838
show ga
Cryo-electron microscopy (cryo-EM) directly images the distribution of
electrostatic potential (ESP) within macromolecules, and thus can provide much
more information about atomic charge than X-ray crystallography. The
electron-scattering length of an isolated ion is quite different from that of the
corresponding neutral atom. The difference is very large at small scattering
angles where the effects of electron distributions are largest, but becomes
smaller at high scattering angles where nuclear charge determines outcomes. For
this reason, in cryo-EM maps that have been solved at resolutions lower than
?2.5?Å, peaks corresponding to anions will always be less prominent than those of
cations, and may even be negative. Furthermore, if a map of this kind is smeared
computationally after the fact, which reduces its effective resolution, anion
peaks will diminish in size, cation peaks will grow and peaks that represent
uncharged atoms will remain about the same. These effects can be used to
determine the sign of the charges carried by the ions associated with a
macromolecule and even estimate their magnitudes. The ESP value for a cation in a
cation-anion pair is smaller than the value of the cation in isolation, but the
ESP value for the anion in the ionic pair is greater than the value of the anion
in isolation. The experimental range of ESP values for Mg(2+) relative to that of
the closest C1' atom is found to be between 0.57 and 1.27.