Cedric, 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 Pavel 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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