Dear Ccp4 Users,
I have refined a 2.3 A structure with Refmac in space group I4(1)22.
Lately I had to switch from refmac version 5.2.0019 running on a Linux
computer to refmac version 6.0.2 on a Windows Vista system. Refmac works
fine but I’m a little concerned about the fact that R/Rfree/FOM became
really worse from 19.5/25.7/80.0 (older version) to 21.5/27.3/77.1
(newer version) just by changing the refmac version. Also the
correlation coefficients became worse. The overall temperature factor
was significantly lower. I observed this also with another newer version
on a Linux system. I strictly used the same protocol with TLS &
restrained refinement using Babinet scaling without changing anything in
the structure.
Are there other restraints for bonds etc. in the different versions
leading to such differences? I would like to know what is going on.
I would appreciate your help or any hints!
Thank you in advance,
Gesa
--
Gesa Volkers
Institut für Biochemie, Molekulare Strukturbiologie
Felix-Hausdorff-Straße 4
17489 Greifswald
