Henry
There is a PhenixBB that is more relevant to eLBOW questions but if you
send me (directly) the inputs you used and tried, I can help you.
Cheers
Nigel
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Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA
Dear Henry,
First of all, directly asking for help about eLBOW on the ccp4bb is a little
bit impolite. It is a bit like asking a
Nottingham Forest* fan about how Derby City* played on the weekend. Anyway this
is my suggestion
(as kind of a Leicester City* supporter).
Directly asking any
Hi
One small issue with Aaron’s answer - the alert specifically says “Not (SHELXL)
Weight”, so I suspect that you may not be using SHELXL for your refinement, in
which case the “OMIT” instructions may not be available or may take a slightly
different form.
There’s an open-access IUCr paper
Hi Henry,
You could try keeping selected atoms in the plane by manually editing
restraints in the CIF. Set _chem_comp_plane_atom.dist_esd to something
low. E.g.
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
Hi all,
I'm trying to generate a CIF file of an iridium piano stool complex ligand
(Cp*Ir-Phenanthroline).
Can Phenix eLBOW generate correctly restrained aromatic ring systems which stay
flat in refinement?
The phenanthroline bonds in the output CIF are listed as "aromatic" in the REEL
text
Hi Soheil,
This usually means there are outliers in the reflection list that are affecting
the weight parameter S that SHELXL uses. Use the OMIT instruction in your
SHELXL .ins file to remove those ten disagreeable reflections, e.g.
OMIT -1 -1 1
OMIT 1 0 1
etc.
In addition, this tends to
Hi Soheil,
This usually means there are outliers in the reflection list that are affecting
the weight parameter S that SHELXL uses. Use the OMIT instruction in your
SHELXL .ins file to remove those ten disagreeable reflections, e.g.
OMIT -1 -1 1
OMIT 1 0 1
etc.
In addition, this tends to
Hi Everyone,
I am preparing a cif file from an inorganic compound measured with
X-ray, I get an unexpected error during chechCIF evaluation as below,
Alert level A,PLAT939_ALERT_3_A Large Value of Not (SHELXL) Weight
Optimized S . 1029.36 Check
I check the disagreeable reflection and
