[phenixbb] pdb_as_cif

jp d yoyoq at yahoo.com
Wed Jan 14 09:39:58 PST 2015

hi,I am making a large deposit to the pdb. To convert it to cif i usedphenix.pdb_as_cif model.pdb
it looks like the ANISOU lines lose chain information.the PDB responded with this comment
"The model coordinates file you output from Phenix is not complete. In the cif format file you deposited, if you look at the cif item _atom_site_anisotrop.pdbx_auth_asym_id, i.e. the column 5 of the Aniso section, you see value for every atom is dot ("."). 

The _atom_site_anisotrop.pdbx_auth_asym_id is just like the chain ID in the legacy PDB format, it should be consistent with the values of cif item _atom_site.auth_asym_id in the xyz section, otherwise there is no way to map between xyz Cartesian values and aniso values that are now separated in two sections."
Do you reccomend another way to convert it to cif ?


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