[ccp4bb] refmac5 and sphericity restraints, 2nd attempt

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

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From: "Debreczeni, Judit" Judit {- dot -} Debreczeni {- at -} ASTRAZENECA {- dot -} COM
Date: 2010-02-08

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From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2010-02-08

Subject: refmac5 and sphericity restraints, 2nd attempt
From: Jan Abendroth jan {- dot -} abendroth {- at -} GMAIL {- dot -} COM
Date: 2010-02-08

Hi there,
apologies for the previous email, hit the send button too early.
Hope everyone could stand the suspense for the continuation of the story ;-)
Here we go:

I am refining a 1.3AA structure for SSGCID using refmac5.5.102 or 109, OSX.
A typical grey zone case for anisotropic refinement, yet it improves
Rfactors by some 2%. A few B factors go a bit wild though:
"MAKE_U_POSITIVE". Therefore, I try to restrain the sphericity using the
SPHER keyword. Even though the logfile acknowledges the keyword, the
refinements with spher=2 and spher=5 are identical. Is this keyword still
active?

Cheers
Jan

On Mon, Feb 8, 2010 at 6:29 AM, Jan Abendroth wrote:

> Hi there,
> I am refining a 1.3AA structure for SSGCID using
> --
> Jan Abendroth
> Emerald BioStructures
> Seattle / Bainbridge Island WA, USA
> home: Jan.Abendroth_at_gmail.com
> work: JAbendroth_at_embios.com
> http://www.emeraldbiostructures.com
>
>
>
>
>
>
>

--
Jan Abendroth
Emerald Biostructures
Seattle / Bainbridge Island, WA, USA
home: Jan.Abendroth_at_gmail.com
work: JAbendroth_at_embios.com
http://www.emeraldbiostructures.com

CCP4bb navigation

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

Previous message:
Subject: Re: Map transformation
From: "Debreczeni, Judit" Judit {- dot -} Debreczeni {- at -} ASTRAZENECA {- dot -} COM
Date: 2010-02-08

Next message:
Subject: Re: Map transformation
From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2010-02-08