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Hi Fred, <br>
<br>
Cd ions should create no problem for phenix.refine and you don't
need to run any additional program... Make sure it is defined in
your PDB file like this:<br>
<br>
<font face="Courier New, Courier, monospace">HETATM 711 ZN ZN
A1400 -1.928 -11.394 -27.827 1.00 17.21 ZN2+<br>
^^<br>
Put
the charge here<br>
</font><br>
Charge is optional, but note: phenix.refine does not infer the
charge from the atom name.<br>
It has to appear in the PDB charge columns 79-80 as shown above.<br>
To make sure it is recognized correctly, look in phenix.refine log
file - in the above example you would see something like this:<br>
<br>
Number of scattering types: 6<br>
Type Number sf(0)<br>
Zn2+ 2 28.00 <br>
S 13 16.00<br>
Na 2 11.00<br>
O 240 8.00<br>
N 113 7.00<br>
C 442 6.00<br>
sf(0) = scattering factor at diffraction angle 0.<br>
<br>
Pavel.<br>
<br>
<br>
On 4/7/11 5:53 AM, Vellieux Frederic wrote:
<blockquote cite="mid:4D9DB3D7.7080006@ibs.fr" type="cite">Hi all,
<br>
<br>
I have some difficulties refining (what happens is an error
status, i.e. no refinement taking place) of a coordinate file that
contains Cadmium ions. The person here who has already refined a
structure containing Cd ions using Phenix is not here at the
moment (otherwise I would have asked him). In case you wonder: the
CD is shifted 1 position to the left as is required for metal ions
in a PDB.
<br>
<br>
Phenix choked. So I ran ReadySet on the input pdb file and gave
the output file to Phenix for the next attempt. Still failed, and
the error message I get is:
<br>
<br>
Fatal problems interpreting PDB file:
<br>
Number of atoms with unknown nonbonded energy type symbols: 2
<br>
Please edit the PDB file to resolve the problem and/or supply a
Cif file with matching restraints definitions, along with
apply_cif_modification and apply_cif_link parameter definitions if
necessary.
<br>
Also note that phenix_ready_set and phenix.elbow are available for
creating restraints definitions (CIF files).
<br>
<br>
Running phenix.elbow (phenix.elbow input_file.pdb --do-all)
<br>
does not seem to do anything - no output file seems to be
generated. Hence I am quite at loss here. Ready Set (from the gui)
generated a file called name_of_the_coordinate_file.metal.edits ,
which is used by phenix for the next attempt but which does not
seem to solve the problem.
<br>
<br>
Thanks for any advice,
<br>
<br>
Fred.
<br>
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