Dear all,
I want to refine my protein structure using paramagnetism-based
constraints (PCS, RDC). The module I used for the calculation is Pararestraints
in Xplor. I try to follow those two sample scripts from Dr. Bertini's website.
One question to me is that why they define two different tensors (two sets of
pseudo atoms) for PCSs and RDCs. As I know, if the PCS is measured by
comparison the difference of chemical shifts between diamagnetic and
paramagnetic samples. The order tensors for PCS should be the same as that for
RDCs.
The other question is that how to calculate the coefficients for XPCS and
XRDC? If the protein structure is known but the metal ion is unknown, can we
just use RDCs to determine the order tensors? What program do you use to
calculate the order tensors? I used our own program REDCAT but the definition
of the order tensors might be different.
Thank you in advance for your answers
Hong
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