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Hi Boaz,<br>
<br>
<blockquote type="cite"
cite="mid:4B2A491F685D1E4FBBF985E193095AAF012F4E608E@hawk3.auth.ad.bgu.ac.il">
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<div style="direction: ltr;font-family: Arial;color:
#0000FF;font-size: 10pt;"><font size="2" face="Times New Roman">Perhaps
I'm doing something wrong but� it seems as if I follow the
instructions correctly. To write cif files (data and� model)
in the final refinement run I tick the correct boxes in the
output box of the gui. I can see in the final.eff that this
was accepted. However the data cif file contains only the
model derived quantities and not the original Fobs, sigFobs
etc. as they are on incoming mtz file. In the next stage, as
you propose,�mmtbx.prepare_pdb_deposition routine expects
those quantities (i.e. Fobs etc.). I'm running the nightly
build 2919. Am I doing something wrong? I'd appreciate your
advice.</font></div>
</blockquote>
<br>
first, you should tick two boxes: "Write final refined model into
mmCIF file" and "Write Fobs, Fmodel and R-free-flags into mmCIF
file". Then after refinement you should get two CIF files
*_refine_*.cif (refined model) and *_refine_*.reflections.cif
(reflections).<br>
<br>
CIF with reflections contains these fields:<br>
<br>
loop_<br>
� _refln.index_h<br>
� _refln.index_k<br>
� _refln.index_l<br>
� _refln.F_meas_au<br>
� _refln.F_meas_sigma_au<br>
� _refln.pdbx_FWT<br>
� _refln.pdbx_PHWT<br>
� _refln.pdbx_DELFWT<br>
� _refln.pdbx_DELPHWT<br>
� _refln.pdbx_r_free_flag<br>
� _refln.status<br>
� _refln.pdbx_F_calc_with_solvent<br>
� _refln.pdbx_phase_calc_with_solvent<br>
<br>
where F_meas_au is a name for Fobs (clearly, a weird way to name
Fobs, not sure who invented it!).<br>
<br>
This is what I get myself using the latest code. Is it different for
you?<br>
<br>
mmtbx.prepare_pdb_deposition seems to broken: I just ran a sample
example where I asked to output model and reflection CIFs, and then
supplied them to mmtbx.prepare_pdb_deposition and it crashed. Also,
it crashes if I give it PDB and MTZ from refinement.<br>
<br>
Pavel<br>
<br>
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