[phenixbb] Just before crystallographic structure deposition

Pavel Afonine 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
> Cedric
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