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Hello Jie-rong-- > I want to use results from paramagnetic relaxation enhancement (PRE) as > distance restraint to calculation structure ensemble of a denatured protein. Rather than converting the PRE measurements to distance restraints, you might use them directly: Iwahara, J., Schwieters, C. D., Clore, G. M. (2004) Ensemble approach for NMR structure refinement against 1H paramagnetic relaxation enhancement data arising from a flexible paramagnetic group attached to a macromolecule. J. Am. Chem. Soc. 126, 5879-5896. > Currently, I used "addAtoms.py" to have pdb and psf files of several cystein > mutants with MTSL, I also prepared different input tables from results of > different mutants. > > I am confused about how to incorporate these mutants into one calculation. > Can I have different mutants as input template and different tables > correspond to them but during calculation these restraints can be used in > other mutants? > Assuming that the different mutants have the same structure (away from the mutation sites), just refine a single structure with MTSL on all CYS residues. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFH1ouaPK2zrJwS/lYRAh1EAJ4gmdj09aWKqiZDlgnt6cSG0xnnvACfVjbn Vr5LBoPiBi5Gp5rS40hNsYM= =+Gyq -----END PGP SIGNATURE-----
