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Dear Manfred,
There is a residue called LLP in the refmac libary that corresponds to a
Lys with PLP linked to the NZ through C4A. If you replace your PLP and
the corresponding LYS with LLP the refmac will recognize them and you
won´t have to include any link in the pdb file.
best wishes
Demetres
O/H Manfred S. Weiss έγραψε:
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What is the correct way to specify a LINK from NZ of Lys to
C4A of PLP in Refmac5?
I am using the statement
LINK NZ LYS A 232 1.260 C4A PLP I 1 LYS-PLP
but although Refmac seems to be recognizing the link, it does not
use the distance restraint in the refinement
WARNING : link(spec):LYS-PLP is found dist = 2.584 ideal_dist= 1.260
ch:AA res: 232 LYS at:NZ .->II res: 1 PLP at:C4A .
Needless to say, if I put the NZ close to C4A the two atoms are
pushed apart during refinement.
Any ideas?
Thanks in advance,
Manfred.
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* Dr. Manfred S. Weiss *
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* Team Leader *
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--
Demetres D. Leonidas, Ph.D.
Structural Biology & Chemistry Group
Institute of Organic and Pharmaceutical Chemistry
The National Hellenic Research Foundation
48, Vassileos Constantinou Avenue
Athens 116 35, Greece
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