Hi Jonathan,
send me files off list and I will have a look. From your description it
isn't clear to me what the problem is. You need to add H or D or H and D
only once (and phenix.ready_set is the right tool to do it!), then just do
refinement and all should work. Coot indeed may not play well wit
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
On 20/06/2019 17:44, Jonathan Cooper wrote:
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 t
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 seem
