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Re: [ccp4bb] REFMAC and Hetroatoms
 

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CCP4bb <-- 2007 <-- September 2007 <-- 18 September 2007
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From: "Bryan W {- dot -} Lepore" bryanlepore {- at -} MAIL {- dot -} UTEXAS {- dot -} EDU
Date: 2007-09-18 		Next message:
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Subject: Re: REFMAC and Hetroatoms
From: Manish C Pathak pmxtal {- at -} YAHOO {- dot -} CO {- dot -} IN
Date: 2007-09-18

Dear Vineet,

It seems, in your input PDB file the atom level for CA and CL in the last
column is C. It should be CA & CL respectively. The atom name in the
input file and Dictionary doesn't match.

all the best
Manish


Vineet Gaur wrote: Hi all

i am having Ca2+ and Cl- as hetroatoms in my protein structure. while doing refinement with REFMAC i m getting following warnings:


I am reading library. Please wait.
mon_lib.cif
WARNING : residue: CA 994 chain:XX
different element name: file:"C " dict:"CA "
WARNING : residue: CL 995 chain:Xa
different element name: file:"C " dict:"CA "

how can i rectify this problem

thanx in advance

vineet gaur






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