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

Haim Rozenberg Haim.Rozenberg at weizmann.ac.il
Wed Jan 23 06:25:17 PST 2013

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 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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