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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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFHARcqPK2zrJwS/lYRAuf9AJ4kz5KrX2GI7J93rwj6fH5XYZgGsACePD7l XMItAHNIGkKNGwOIhytl75E= =2sva -----END PGP SIGNATURE-----
