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: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2009-12-01

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Subject: Re: Refining residues as rigid bodies
From: Jason C Porta jporta {- at -} UNMC {- dot -} EDU
Date: 2009-12-01

Subject: Re: Refining residues as rigid bodies
From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2009-12-01

Jason Porta wrote:
> I am currently refining a 3 ang structure and would like to do rigid body
> refinement treating each residue as a separate rigid body.
>

Here's how you'd do it in Coot, but I'd be surprised if this was better
that the "Fit Protein" function already built in (you'll need 0.6-pre).

Calculate -> Run Script...

Paul.

-----

;; set this
(define imol-protein 0)

(define (fit-protein-rigid-body-fit-function res-spec imol-map)
(let ((imol (list-ref res-spec 0))
(chain-id (list-ref res-spec 1))
(res-no (list-ref res-spec 2))
(ins-code (list-ref res-spec 3)))
(let ((res-name (residue-name imol chain-id res-no ins-code)))
(if (string? res-name)
(if (not (string=? res-name "HOH"))
(begin
(with-auto-accept
(set-go-to-atom-chain-residue-atom-name chain-id res-no "CA")
(rotate-y-scene 10 0.3) ; n-frames frame-interval(degrees)
(rigid-body-refine-zone res-no res-no chain-id imol)
(rotate-y-scene 10 0.3))))))))

(set! *continue-multi-refine* #t)
(interruptible-fit-protein imol-protein fit-protein-rigid-body-fit-function)

CCP4bb navigation

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

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

Next message:
Subject: Re: Refining residues as rigid bodies
From: Jason C Porta jporta {- at -} UNMC {- dot -} EDU
Date: 2009-12-01