XPREP may well be the only program that can read a .sca file, detwin it as
you suggest, and write another .sca file directly.
Since it is a MAD experiment and the true space group is probably P31 or
P32, you must be careful to check that the different wavelengths have been
indexed consistently.
Hi Everybody,
I have small query.
I am feeding ions and correcting few residues into my final structure.
If R increases and Rfree decreases or vice versa in the subsequent refinement,
which one I should accept and go forward.
Thanks.
Sam
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Dear friends,
Recently, I solved a structure with a ligand acetyl coenzyme a (ACO) at
2.5A, in which I need to modelled the ACO in O. I generated the torsion
file with the PRODRG2 server, the torsion file is attached. I wonder why
only the 1-12 angles can be torsioned in o(8.0)?
Thanks in advance.
Hi Sam
Dogma would state that you are trying to maximise the correlation
between your model and the structure, *without over fitting* and Rfree
should thus be minimised.
However, you are likley using a maximum likelihood target, so you
should maximise the likelihood so that the model accurately