[ccp4bb] ccp4 vs. phenix special position atoms

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

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Subject: March 31, ACA abstract deadline
From: "Allen M {- dot -} Orville" amorv {- at -} BNL {- dot -} GOV
Date: 2010-03-23

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Subject: Re: ccp4 vs. phenix special position atoms
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2010-03-23

Subject: ccp4 vs. phenix special position atoms
From: Regina Kettering reginakettering {- at -} YAHOO {- dot -} COM
Date: 2010-03-23

Hello all.

I have a refinement that includes atoms at special positions, am unsure how to delineate them in CCP4 vs. PHENIX programs. According to the information, for CCP4 you can reduce the occupancy by the appropriate amount, depending on the axis (2-fold to 0.5, 3-fold to 0.33, etc). However, I have not been able to determine whether PHENIX uses this same convention (except that refinement will fail if the special position atoms are not a separate group in refinement). My refinement uses PHENIX TLS, so I would rather continue using PHENIX.

Thanks in advance.
Regina Kettering

CCP4bb navigation

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

Previous message:
Subject: March 31, ACA abstract deadline
From: "Allen M {- dot -} Orville" amorv {- at -} BNL {- dot -} GOV
Date: 2010-03-23

Next message:
Subject: Re: ccp4 vs. phenix special position atoms
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2010-03-23