[log in to unmask] wrote:
> number of atoms are 5113
> and there are 2 chains
Now, you have 20215 reflections used as a target to refine against (I
assume this number does not include the Rfree reflections). You have
5113 atoms to refine, and you refine X Y Z B-iso (4 parameters per
atoms). 5113 * 4 = 20452. Not counting the overall scale and temperature
factor. Thus you do not have enough reflections (20215). But you have
NCS. I don't think REFMAC can handle yet NCS (help me there Garib). CNS
or Phoenix (sorry, I'm not American so I don't write Phenix) can handle
NCS. Either as a constraint or as a restraint. At 3.0 Angstroem, I think
you should try first the restraint, it should be sufficient. If you need
help with Phoenix, you can contact Pavel Afonine, for CNS Axel Bruenger
has a set of input template files (even in html format, to be filled
using a web browser).
Normally if you do as I suggest this should all work.
HTH,
Fred.
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