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![[Figure 3]](gin5003fig3mag.jpg)
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Figure 3
PDB entry 3tu1 shows the effect of a mistake in the chemistry of the ligand of interest. (a) In the original deposition, the ligand was modelled as a flat carbenium ion (indicated by a magenta arrow). Re-refinement of the PDB entry with BUSTER produces a strong negative difference density peak (red solid surface) near the `carbenium' atom. There are additional difference density peaks near the ligand's formyl group (marked with purple arrows). (b) Correcting the ligand's chemistry to the (S) stereoisomer and modelling an alternative conformation of the formyl group eliminates the difference density peaks, resulting in a better overall fit. Figure produced using Coot with the BUSTER 2mFo − DFc map contoured at 1.3 r.m.s.d. shown as a grey mesh and the mFo − DFc difference maps contoured at 3.5 r.m.s.d. shown as red (negative) and green (positive) solid surfaces. |
![[Figure 3]](gin5003fig3.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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