Not directly O-related, but regarding this old but interesting topic, I have come across a recent structure 1gxp which brings me to wonder about the "morality" of setting occupancies to zero. How can 129 atoms have no occupancy and yet when a microbiologist pulls the structure up in Rasmol, they look present? One benefit I can see is that if the microbiologist looks at the missing atoms list in the pdb header, they are not listed as missing. What would the R factor be with the missing atoms included? Is this why the Wilson B is 62 and the average B is 42? It's not obvious why these atoms were set to zero occupancy. B-factors for the whole structure range from 2 to over a hundred. There are a few other discrepancies, such as the DNA listed in the COMPND field is a 22-mer, but the in the DBREF field is a 23-mer, but if you look at occupancy and B-factors, it's not clear what's going on with the DNA. Thanks for any comments regarding how to interpret these findings. Mary Kopka and Ann Maris .***. .***. .***. .***. * | | | * | | | * * | | | * | | | * * | | | * * | | | * * | | | * * | | | * *| | | * * | | | * | | | * * | | |* '***' '***' '***' '***' Ann E. Maris Dept. Chemistry & Biochemistry University of California Los Angeles Los Angeles, CA 90095-1569 USA, Earth (310) 206-8278 FAX (310) 267-1957 http://www.doe-mbi.ucla.edu/people/maris/maris.html
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