Hi Liliana,
May be it would be good to know if this adduct was formed during
crystallization or protein was modified prior to crystallization.  One
could consider performing a protease digestion, followed by LC-MS/MS to
determine the molecular weight of the adduct and then work backwards to
account for the difference in dalton.

Good Luck,
Partha

On Mon, Dec 18, 2023 at 9:14 AM Liliana Margent <
lmarg...@gradcenter.cuny.edu> wrote:

> Hi there, We’ve been having an issue in trying to clear regions of Fo-Fc
> density from a few cysteines during the refinement process. We were
> wondering if anyone had seen something similar so they could offer some
> insight on the likely chemistry at hand, and a potential refinement
> solution. Attached are two images of the observed extra density at two
> cysteines, 505 and 518. We have modeled acetylated cysteine,
> s-hydroxycysteine, and s-mercaptocysteine but it does not solve the
> density. The protein in question is a Protein Tyrosine Phosphatase known as
> STEP (PTPN5), with data collected to a resolution of 1.79 Å. The crystals
> were grown in bis-tris pH 6.65, 200mM Li2SO4, ~30% PEG3350. Of note, prior
> to data collection the crystal was conserved at room temp for long time
> where it dried, and was subsequently rehydrated with mother liquor. Thank
> you so much.
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