Hi Steven, To my knowledge I am running:
BUSTER Version: 2.10.4 (written in the logfile) called 20230217 at download and COOT version 0.9.8.7 (written in window) 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.mo...@ki.se<mailto:martin.mo...@ki.se> | ki.se<https://ki.se/> ______________________________________ Karolinska Institutet - a medical university From: Sheriff, Steven <steven.sher...@bms.com> Sent: den 23 mars 2023 15:15 To: Martin Moche <martin.mo...@ki.se> Subject: RE: Disulphide sphere refinement fails in COOT when PDB file comes from BUSTER? You don't often get email from steven.sher...@bms.com<mailto:steven.sher...@bms.com>. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification> Martin: As Paul would doubtless ask, which version of COOT are you running? As GPhL would doubtless ask which version of BUSTER are you running? I have been using COOT and BUSTER since 2007 and have not seen this problem. I'm currently running COOT 0.9.8.3 (from CCP4) and BUSTER 2.11.8. Steven From: Mailing list for users of COOT Crystallographic Software <COOT@JISCMAIL.AC.UK<mailto:COOT@JISCMAIL.AC.UK>> On Behalf Of Martin Moche Sent: Thursday, March 23, 2023 10:07 AM To: COOT@JISCMAIL.AC.UK<mailto:COOT@JISCMAIL.AC.UK> Subject: Disulphide sphere refinement fails in COOT when PDB file comes from BUSTER? [Use CAUTION when opening links/attachments] Dear fellow COOT and BUSTER users, After running my PDB files with BUSTER, sphere "R" refinement does not work next to disulfides that are exploding - see attached My original PDB file that only seen refmac has no problem with sphere refinement in COOT. I noticed that the order of amino-acid atoms in PDB file differs between my original PDB file and the PDB file out from BUSTER. I changed the SSBOND record into refmac style in my BUSTER pdb file but that had no impact on COOT sphere refinement. Thanks for outstanding COOT software! Cheers, Martin P.S. I send similar question to BUSTER email list D.S. 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