[ccp4bb] problem restraining angles formed between cysteine and a ligand

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Checking for gremlins in deposited diffraction data (with plot)
From: Gerard Bricogne gb10 {- at -} GLOBALPHASING {- dot -} COM
Date: 2009-03-06

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Subject: Re: Checking for gremlins in deposited diffraction data
From: Pete Meyer pameyer {- at -} MCW {- dot -} EDU
Date: 2009-03-06

Subject: problem restraining angles formed between cysteine and a ligand
From: Melody Lin xtalin2007 {- at -} GMAIL {- dot -} COM
Date: 2009-03-06

Dear all,
I am refining a structure that has a ligand which contains a thiol group and
forms a disulfide with the cysteine. I created the cif file with the Dundee
server for the ligand and modified the BME-cysteine link cif file to fit my
ligand. I combined these two cif files and feed it to Refmac when I refine
my structure, and in the starting pdb, I added the SSBOND and LINK records
for the ligand-cysteine disulfide.

Here is the problem: after refinement, the length of this bond is restrained
correctly, but the angles between the (ligand)CH2-S-S(cysteine) and
S(ligand)-S-CH2(cysteine) are not restrained according to the values in my
combined cif file.

Any suggestions?

Thank you very much!

Best,
Melody

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Checking for gremlins in deposited diffraction data (with plot)
From: Gerard Bricogne gb10 {- at -} GLOBALPHASING {- dot -} COM
Date: 2009-03-06

Next message:
Subject: Re: Checking for gremlins in deposited diffraction data
From: Pete Meyer pameyer {- at -} MCW {- dot -} EDU
Date: 2009-03-06