Re: [ccp4bb] H32 use

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

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Subject: Re: buster-tnt on OSX ?
From: Clemens Vonrhein vonrhein {- at -} GLOBALPHASING {- dot -} COM
Date: 2008-10-28

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Subject: Re: buster-tnt on OSX ?
From: Kay Diederichs Kay {- dot -} Diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-10-28

Subject: Re: H32 use
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-10-28

I thought H 32 was a PDB requirement?
CCP4 programs take a belt-and-braces approach - read the symbol but also
check the cell dimensions and set up symmetry accordingly..

But it is a pain if headers are inconsistent with PDB deposition
requirements - des anyone know more details?
Eleanor

Bernhard Rupp wrote:

>Dear All,
>
>I wonder whether it is a good idea to still accept H32 as
>a space group in the PDB CRYST1 record, despite it may be used
>internally by programs.
>
>* The combination of hexagonal cell parameters and R32 clearly
>indicates a hexagonal (obverse) axis setting in the R centered cell.
>
>* The H-M R32 symbol with rhombohedral setting a, alpha, is inconsistent
>anyhow because the cell is then primitive and not centered.
>
>* The ITCA (and most data mining programs?) seem to be
>unaware of a Bravais symbol H.
>
>The practice of using H32 anywhere in published data should be
>strongly discouraged. Internally please feel free to use whatever
>works.
>
>What is the current opinion on this?
>
>Best, BR
>-----------------------------------------------------------------
>Bernhard Rupp
>001 (925) 209-7429
>+43 (676) 571-0536
>br@qedlife.com
>bernhardrupp@sbcglobal.net
>http://www.ruppweb.org/
>-----------------------------------------------------------------
>The hard part about playing chicken
>is to know when to flinch
>-----------------------------------------------------------------
>
>
>
>

CCP4bb navigation

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

Previous message:
Subject: Re: buster-tnt on OSX ?
From: Clemens Vonrhein vonrhein {- at -} GLOBALPHASING {- dot -} COM
Date: 2008-10-28

Next message:
Subject: Re: buster-tnt on OSX ?
From: Kay Diederichs Kay {- dot -} Diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2008-10-28