All, could this behaviour be due to different line terminators (DOS/Linux/Mac)? I've had that problem before, though not in this particular context.
-- Ian On Fri, 24 Mar 2023 at 10:00, Martin Moche < 00009c00cd8c651b-dmarc-requ...@jiscmail.ac.uk> wrote: > Dear Clemens and colleagues, > > I spot the issue in COOT logfile - see COOT-BUSTER-issue-captured.PNG - > however why does COOT connect Cys31 with Cys223? > > The disulphide is between Cys31 and Cys52 as indicated correctly in the > right-hand side COOT logfile using Refmac PDB > > I share the headers of the buster PDB (buster6_header.pdb) and refmac > (cutc-x31-1-header.pdb) > > Cheers, > Martin > > Head of Macromolecular X-ray Crystallography | Protein Science Facility > Medical Biochemistry and Biophysics > 171 65 Solna | Solnavägen 9 > +46 8 524 868 43 | +46 73 322 93 27 > martin.mo...@ki.se | ki.se > ______________________________________ > Karolinska Institutet – a medical university > > -----Original Message----- > From: Clemens Vonrhein <vonrh...@globalphasing.com> > Sent: den 24 mars 2023 10:26 > To: Martin Moche <martin.mo...@ki.se> > Cc: COOT@jiscmail.ac.uk > Subject: Re: Disulphide sphere refinement fails in COOT when PDB file > comes from BUSTER? > > Dear all, > > just to avoid confusion: BUSTER version numbering is maybe a bit unusual > and differs between academic and commercial users (for various historic > reasons). The most relevant version information is the release data, ie > 20230217 currently [1]. > > Another short note: we also don't see that sphere refinement issue for > typical PDB entries (with standard SSBOND records) from BUSTER. > > Cheers > > Clemens > > [1] > https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.globalphasing.com%2Fbuster%2Fnews.html&data=05%7C01%7Cmartin.moche%40ki.se%7C498f51ecbc4a4b41672008db2c49ce5b%7Cbff7eef1cf4b4f32be3da1dda043c05d%7C0%7C0%7C638152467737316306%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=iiAxj61VjYylobCvFJvf49Yd0kTLVgeDgVAJED369qk%3D&reserved=0 > > > När du skickar e-post till Karolinska Institutet (KI) innebär detta att KI > kommer att behandla dina personuppgifter. Här finns information om hur KI > behandlar personuppgifter< > https://ki.se/medarbetare/integritetsskyddspolicy>. > > > Sending email to Karolinska Institutet (KI) will result in KI processing > your personal data. You can read more about KI’s processing of personal > data here<https://ki.se/en/staff/data-protection-policy>. > > ######################################################################## > > To unsubscribe from the COOT list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 > > This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing > list hosted by www.jiscmail.ac.uk, terms & conditions are available at > https://www.jiscmail.ac.uk/policyandsecurity/ > ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
