[buster-discuss] Disulphide sphere refinement fails in COOT after BUSTER?

[Martin Moche]

Dear fellow BUSTER users and developers,

After running my pdb-files in BUSTER I cannot use "R" for sphere refinement anymore in COOT?

In PDB files that never seen BUSTER, sphere refinement in COOT work fine - see PDF attached

I noticed
- BUSTER writes the order of atoms of each residue differently as compared to my "original" PDB file used for refmac
- SSBOND looks different in refmac compared to BUSTER, but changing the BUSTER PDB with SSBOND lines as written in refmac does not matter to COOT that still fail sphere refinement next to disuphides.

Neither BUSTER PDB nor refmac PDB contain LINK/LINKR records.

Thanks for outstanding BUSTER software!

Cheers
Martin

Head of Macromolecular X-ray Crystallography<https://ki.se/en/mbb/psf-mx> | Protein Science Facility<https://ki.se/en/mbb/protein-science-facility>
Medical Biochemistry and Biophysics<https://ki.se/en/mbb/department-of-medical-biochemistry-and-biophysics>
171 65 Solna | Solnavägen 9
+46 8 524 868 43 | +46 73 322 93 27
martin.moche at ki.se<mailto:martin.moche at ki.se> | ki.se<https://ki.se/>
______________________________________
Karolinska Institutet - a medical university




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