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PDBsum entry 3gt3
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References listed in PDB file
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Key reference
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Title
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The magic triangle goes mad: experimental phasing with a bromine derivative.
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Authors
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T.Beck,
T.Gruene,
G.M.Sheldrick.
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Ref.
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Acta Crystallogr D Biol Crystallogr, 2010,
66,
374-380.
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PubMed id
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Abstract
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Experimental phasing is an essential technique for the solution of
macromolecular structures. Since many heavy-atom ion soaks suffer from
nonspecific binding, a novel class of compounds has been developed that combines
heavy atoms with functional groups for binding to proteins. The phasing tool
5-amino-2,4,6-tribromoisophthalic acid (B3C) contains three functional groups
(two carboxylate groups and one amino group) that interact with proteins via
hydrogen bonds. Three Br atoms suitable for anomalous dispersion phasing are
arranged in an equilateral triangle and are thus readily identified in the
heavy-atom substructure. B3C was incorporated into proteinase K and a
multiwavelength anomalous dispersion (MAD) experiment at the Br K edge was
successfully carried out. Radiation damage to the bromine-carbon bond was
investigated. A comparison with the phasing tool I3C that contains three I atoms
for single-wavelength anomalous dispersion (SAD) phasing was also carried out.
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Secondary reference #1
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Title
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A magic triangle for experimental phasing of macromolecules.
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Authors
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T.Beck,
A.Krasauskas,
T.Gruene,
G.M.Sheldrick.
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Ref.
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Acta Crystallogr D Biol Crystallogr, 2008,
64,
1179-1182.
[DOI no: ]
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PubMed id
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Figure 1.
Figure 1 I3C and its interaction with proteins. (a)
5-Amino-2,4,6-triidoisophthalic acid (I3C) with three I atoms
for anomalous scattering and three functional groups for
hydrogen bonding. (b) One molecule of I3C in lysozyme; anomalous
electron density at 4  (orange),
distances in Å. The equilateral triangle formed by the I
atoms is clearly visible. (c) Hydrogen bonding of the amino
group of I3C with the main-chain carbonyl O atom of Asp21 in
thaumatin (other interactions are not shown). (d) Interaction of
I3C with three lysozyme molecules. Hydrogen bonds to Arg73
(left), Lys33 (top right) and Ser24 (bottom right) are shown by
dashed lines.
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The above figure is
reproduced from the cited reference
with permission from the IUCr
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