[phenixbb] Problems with occupancy summation when more than two alt. conf.

Pavel Afonine pafonine at lbl.gov
Wed Jan 23 06:33:38 PST 2013

Hi Haim,

this should not happen, so yes, it is a huge deal. Please send me (to my 
email address, not the mailing list) the PDB files before and after 
refinement and I will have a look.


On 1/23/13 6:25 AM, Haim Rozenberg wrote:
> Hello,
> It seems that after "refine", the summation of occupancies is not always equal to 1.00 when more than two alternative conformations are defined in the pdb. In recently refined structures we were surprise to find 1.01 instead of 1.00 (Big deal ??? Yes, for the deposition/validation!). We didn't find any warning nor error messages in the corresponding log files.
>   (phenix.refine: 1.8.1_1168) or newer, on Mac as well as Linux machines.
> Best regards,
> Haim
> ============================================
> Haim Rozenberg, PhD.
> Department of Structural Biology
> Kimmelman Building
> Weizmann Institute of Science
> 76100 Rehovot, Israel
> Phone: +972-8-9344289                  FAX:+972-8-9344136
> E-Mail:  haim.rozenberg at weizmann.ac.il
> ============================================
>      "Quis custodiet ipsos custodes?"   D.I.  Iuvenalis
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