Multi Model X-RAY Structures (2Q4M)

[lafita]

If a structure is X-RAY and multi-model, and not a biological assembly, all the models are considered for symmetry, so identity symmetry axes are returned (and a lot of levels). A test case is 2Q4M.

This bug was introduced when providing support for biological assemblies, so a check should be made that the structure is a BA before using all models.

[josemduarte]

so a check should be made that the structure is a BA before using all models.

Or use the multi-chain bioassemblies

[lafita]

I agree Jose, but we have the problem that we cannot display them in Jmol. Definitely it will have to be changed when Jmol allows passing structures as MMCIF.

[josemduarte]

Oh jmol... forgot that :) Passing them as mmCIF to jmol should be quite easy now that we have mmCIF writers, shouldn't it?

[lafita]

Yes! Everything is ready from biojava side, but the latest Maven version of Jmol is a very old one, with buggy support for mmCIF. We either request for an update of their Maven version (which I think we already did), or we move away from Jmol.

[josemduarte]

Of course the maven problem... forgot that too! sorry about that.

Yes getting the latest jmol should be a priority... It even has a MMTF reader... perhaps we could even try to pass structures as MMTF.