[Xplor-nih] Pararestraints help needed

[Charles at Schwieters.org]

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Hello Hong--

>      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. 

Dr. Bertini and his coworkers are welcome to comment in this forum, but
if you find no answer here you may have to contact his group directly.

>     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. 
>    

You might be able to use eginput/protG/calcTensor.py in the Xplor-NIH
distribution. 

best regards--
Charles
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