[phenixbb] Just before crystallographic structure deposition
pafonine at lbl.gov
Wed Jun 22 08:37:14 PDT 2016
normally PDB or mmCIF file that came out of refinement and is subject to
PDB deposition should not be modified in any way. I hope this is an
obvious statement that does not need any further elaboration!
Answering your question: yes, you can update all the statistics and file
header without doing any refinement:
phenix.refine model.pdb data.mtz strategy=none main.number_of_macro_cycles=1
On 6/22/16 08:28, cedric bauvois wrote:
> Dear all,
> At the end of model-building, several modifications are often required
> for submission (remove some water molecules, deal with unusual bad
> bond, ...). After doing so, is there any way in phenix to generate a
> new pdb file containing updated informations (r_factors, bonds,
> angles, model content,...) ?
> Thanks a lot
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> phenixbb at phenix-online.org
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