Dear all, a quick summary to the question I had posted to the board a month ago about SHELXE giving up with a "Peptide occupancy has refined to negative value" error even though the solution is correct (CC > 30).
The culprit was, how shall we say, a slight incompatibility between my data and SHELXE, which George was very quick to address. The latest version of SHELX (13 Aug 2017) does not throw this error and finishes chain tracing happily. Thank you, George. Andreas On Mon, Jul 10, 2017 at 5:51 PM, Andreas Förster < andreas.foers...@dectris.com> wrote: > Dear all, > > since SHELX is now part of CCP4, this question is not entirely off-topic. > > I'm trying to solve structures by S-SAD. Substructure looks weak but ok > if the right resolution cutoff is picked in SHELXD. > > SHELXE is happy to do its thing for a while but then gives up with a > "Peptide occupancy has refined to negative value" error in one hand. The > other hand is quite obviously (CC for partial structure, number of residues > built) wrong, but the PDB obtained with the antimatter peptides looks like > protein, is 80% complete and quite obviously the right solution. > > Because of the error, SHELXE doesn't write phases. How do I get these? > (I could do MR, but there must be a more elegant way...) Better yet, what > might cause the "negative occupancy" error and how do I avoid it? > > Thanks and all best. > > > Andreas > > > > -- > <https://www.dectris.com> > Andreas Förster, Ph.D. > MX Application Scientist, Scientific Sales > Phone: +41 56 500 2100 <+41%2056%20500%2021%2000> | Direct: +41 56 500 21 > 76 <+41%2056%20500%2021%2076> | Email: andreas.foers...@dectris.com > DECTRIS Ltd. | Taefernweg 1 | 5405 Baden-Daettwil | Switzerland | > www.dectris.com > > [image: LinkedIn] <https://www.linkedin.com/company/5067919> > [image: facebook] > <https://www.facebook.com/pages/Dectris-Ltd/623855944369304> > <https://twitter.com/DECTRIS_News> > > > > > > Confidentiality Note: This message is intended only for the use of the > named > recipient(s) and may contain confidential and/or privileged information. If > you > are not the intended recipient, please contact the sender and delete the > message. > Any unauthorized use of the information contained in this message is > prohibited. > > > -- <https://www.dectris.com> Andreas Förster, Ph.D. MX Application Scientist, Scientific Sales Phone: +41 56 500 2100 | Direct: +41 56 500 21 76 | Email: andreas.foers...@dectris.com DECTRIS Ltd. | Taefernweg 1 | 5405 Baden-Daettwil | Switzerland | www.dectris.com [image: LinkedIn] <https://www.linkedin.com/company/5067919> [image: facebook] <https://www.facebook.com/pages/Dectris-Ltd/623855944369304> <https://twitter.com/DECTRIS_News> Confidentiality Note: This message is intended only for the use of the named recipient(s) and may contain confidential and/or privileged information. If you are not the intended recipient, please contact the sender and delete the message. Any unauthorized use of the information contained in this message is prohibited.
