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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi All,<br>
<br>
I'm trying to generate some simulated mtz files. My main aim is to test a script which looks to determine ligand occupancy (<a href="https://github.com/nelse003/exhaustive_search/blob/master/exhaustive_search.py" target="_blank">https://github.com/nelse003/exhaustive_search/blob/master/exhaustive_search.py</a>)
by looking at |Fo-Fc| over the ligand/ ground-state the ligand replaces. <br>
<br>
To test this I would like to generate mtz files from pdb models with a ligand occupancy that has varied between 0-1, which the above script would hopefully recover the occupancy.
<br>
<br>
I have tried to use mmtbx/examples/simulate_experimental_data.py (<a href="https://github.com/cctbx/cctbx-playground/blob/8f23c190a9f8d2ed2b5845385f568f3233c16132/mmtbx/examples/simulate_experimental_data.py" target="_blank">https://github.com/cctbx/cctbx-playground/blob/8f23c190a9f8d2ed2b5845385f568f3233c16132/mmtbx/examples/simulate_experimental_data.py</a>
) to generate an mtz file.<br>
<br>
So far I have been able to generate mtz files using the simulate_experimental_data.py, these have the columns:<br>
<br>
H K L FOBS(+) SIGFOBS(+) FOBS(-) SIGFOBS(-)<br>
<br>
I can use this outputted mtz for running tests of my scripts ,However as this has no PHI columns, I cannot display this in coot. I have tried to add the phi column from the refined mtz of the orignal data using CAD, but have not yet managed to do this succesfully.<br>
<br>
I feel that this may be an overcomplicated, and potentially superseded way of generating simulated mtz data. Any advice on alternatives would be really useful?<br>
<br>
Apologies if this is not very clear.<br>
<br>
Thanks<br>
<br>
Elliot Nelson<br>
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