search

m2ms / fragalysis-frontend

The React, Redux frontend built by webpack
Other
1 stars 2 forks source link

(bug?) Event map doesn't cover ligand (CHIKV) #1521

Open phraenquex opened 1 month ago

phraenquex commented 1 month ago

The event map for CHIKV-MacB c2364b (CHIKV_MacB-x2364_D_401_v1) does not cover the ligand.

Snapshot: https://fragalysis.diamond.ac.uk/viewer/react/projects/15/12

The path to the files should be in the yamls, which can be downloaded. Else ask Jasmin.

ConorFWild commented 1 month ago

This is a feature of the source event map, not the alignment.

Presumably this ligand was modelled using NCS, a different event map to what is in the crystallographic files or the mtz!

Image

The sigma A map, which has been aligned the same way, does not display this behaviour, as expected given that:

Image

phraenquex commented 1 month ago

@mwinokan: I chatted with Conor, what must have happened is that the crystallographer built a ligad without there being an event map; and the collator just did its best to guess which event map was appropriate, which it does by comparing the ligand centroid to the event map centroid (recorded by PanDDA2 at event map generation time).

So in this case, it's wontfix as there is nothing to fix.

BUT: what we should do (it transpires), is ticket #1528 .

Moving this to wontfix.