This is best done by calculating the structure factors for the part you
want to fix. (make sure the occupancies are set yo 0.8)
The REFMAC hklout will contain F SIGF etc plus FCALC PHIcalc for that bit
Define this file as your input hkl
Then refine the 20% structure (occs=0.2) with input
LABI FP=F
Dear Marius,
could the 'refinement exclude' keyword for refmac5 help?
refinement exclude all from [residue] [chain] to [residue] [chain]
Best regards,
Martin
On Tue, 2024-03-05 at 14:06 +0100, Ilme Schlichting wrote:
> Dear Marius,
>
> Thomas discussed this issue in great detail in the suppleme
Dear Marius,
Thomas discussed this issue in great detail in the supplement of our
recent publication
https://www.nature.com/articles/s41586-024-07032-9
Good luck,
Ilme
On 28/02/2024 17:43, Marius Schmidt wrote:
Dear All,
can someone quickly update me with a
way to refine a mixture of struct
Dear Marius,
it looks like you didn't receive an answer, yet. It would be easy in
SHELXL. You may convert the PDB file to the starting instruction
filewith PDB2INS.
Fixing any parameter is done by adding 10 to it, i.e. you can simply
run awk on the ins-file to fix x,y,z and Uiso for structure 1,
Dear All,
can someone quickly update me with a
way to refine a mixture of structures in
refmac or phenix.
For example, the mixture consists of
80 % structure 1 and 20 % structure 2.
It is important that structure 1 is kept
fixed (is not refined) and only structure
2 is varied.
Best
Marius
Marius
