Dear Jonathan,
since structure for neutron data are usually pre-refined and you are
only interested in the small print, you can also use SHELXL for
refinement (https://doi.org/10.1107/S1600576713027659). That gives you
full control over what you want to achieve.
With PDB2INS (https://doi.org/10.1107/S1600576719005478) it is very
simple to get the starting ins-file from a PDB entry (it may even take
care of the NEUT command).
Coot works pretty well with SHELXL files, too.
Best,
Tim
Am 21.06.2019 00:44, schrieb Jonathan Cooper:
I am trying to refine a neutron structure for someone and I have come
across a couple of things which I need help with.
I am struggling to get the occupancy refinement of the
hydrogens/deuteriums on the N-terminal nitrogens to behave right. Some
of them get deleted by readyset but the trick seems to be to call them
hydrogen in the atom name field yet say they are D in the element
symbol field. Is that the best way? Also, readyset seems to delete
the D's in D2O?
I would appreciate any tips on what is the best 'strategy' for
refining with neutron data i.e. reciprocal- versus real-space or both,
etc, because my R-free just seems to go up.
Also, if I do a real-space refine on a D2O molecule (DOD) in Coot it
stretches the O-D bond length from around 1 to 1.3 Angstrom and the
bond angle from ~110 to about 120 degrees so it seems to be picking-up
wrong geometry info from somewhere.
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Tim Gruene
Head of the Centre for X-ray Structure Analysis
Faculty of Chemistry
University of Vienna
Phone: +43-1-4277-70202
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