Oxford Soaking Results Jan 2022

[edwintse]

Following from issue #9, the results from the soaking experiments are summarised below:

• Some crystals didn't diffract (missed = the pin failed to align in the X-ray beam; took too long). Joe may try these again with some better crystals.

• Some compounds were insoluble (precipitated in the crystallisation drop). Solubility indicated as either Clear or PPT.

• The resolution for compounds that did diffract are shown.

• No compounds were seen to bind.

• Calculated solubility data is provided in the main data file, and these values appear to correlate somewhat with the observed solubility in the soaking.

Oxford Soaking 2022 Chemdraw.zip

[mattodd]

Great, thanks @edwintse FYI @tmw20653

[mattodd]

Spoke to Joe Newman, who was extraordinarily helpful. 1) We need an alternative biophysical assay like SPR/NMR/MST/TS. Obviously. 2) Include original frags as controls, but might not work well 3) Naturally we don't know if binders will affect the enzymatic activity, via either ATPase assay or helicase assay. 4) Solubility always an issue at these concentrations. DMSO stock into buffer. We should aim for logP<3. @tmw20653