Re: [ccp4bb] Refining residues as rigid bodies

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

Previous message:
Subject: Re: Refining residues as rigid bodies
From: Frederic VELLIEUX frederic {- dot -} vellieux {- at -} ORANGE {- dot -} FR
Date: 2009-12-01

Next message:
Subject: Re: Refining residues as rigid bodies
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2009-12-01

Subject: Re: Refining residues as rigid bodies
From: Partha Chakrabarti ppchak {- at -} GMAIL {- dot -} COM
Date: 2009-12-01

Hi Jason,

Instead of doing rigid body refinement of each residue, you may
consider rigid.inp of CNS or an equivalent strategy in Phenix which
will do SA, rigid body and B factor refinement, followed by either
composite omit (CNS) or 'prime & switch' of phenix (rather resolve) to
"fix" the side chains.

Cheers, Partha

On Wed, Dec 2, 2009 at 2:00 AM, Jason Porta wrote:
> Hi everybody,
>
> I am currently refining a 3 ang structure and would like to do rigid body
> refinement treating each residue as a separate rigid body. I have looked
> through several refinement packages, but do not see a way to do this without
> having to type each residue in manually (there are 512 residues total).
> Preferably, I would carry out the refinement in Refmac5, but any advice
> pertaining to any program would be greatly appreciated.
>
> Thanks in advance for any help.
>
> Jason Porta
> Graduate Student
> Eppley Structural Biology Facility
> Dept. Biochemistry & Molecular Biology
> University of Nebraska Medical Center
> Omaha, NE 68198
> (402) 559-5533
>

CCP4bb navigation

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

Previous message:
Subject: Re: Refining residues as rigid bodies
From: Frederic VELLIEUX frederic {- dot -} vellieux {- at -} ORANGE {- dot -} FR
Date: 2009-12-01

Next message:
Subject: Re: Refining residues as rigid bodies
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2009-12-01