Re: [ccp4bb] space group R32: H settings

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

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Subject: space group R32: H settings
From: Jerry McCully for-crystallizaiton {- at -} HOTMAIL {- dot -} COM
Date: 2009-07-01

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Date: 2009-07-01

Subject: Re: space group R32: H settings
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2009-07-01

Why are you running shelxc/d/e from ccp4? If you run them directly
from a short script or using the hkl2map GUI from Thomas Schneider,
there is no problem reading such a .sca file correctly (I have just
checked it with another structure in the same space group). Since
there is some confusion about whether to call the space group R32
or H32, shelxc simply checks the cell dimensions to see which
setting it really is.

George

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582

On Wed, 1 Jul 2009, Jerry McCully wrote:

>
> Dear All:
>
> I think this is an old topic. But I could not find the previous discussion about it.
>
> Therefore, I am asking for your help again here.
>
> My data were processed as primitive rhombohedral R32 using HKL2000. If I am not wrong, each (h, k, l ) in the .sca file was indexed in the H settings, revealed by the .x file of each images.
>
> The cell dimensions given in the head of .sca file were a little interesting:
> 1
> -985
> 60.01 60.01 120.34 90 90 120 r32
>
> I read the HKL2000 manual. It is indeed the R32 space group given in H settings(space group number 155).
>
> However, when I imported .sca file into ccp4, here came a failure: error in space group or cell dimensions.
>
> Then I checked the symop.ilb file in ccp4-6.0.2. The primitive rhombohedral in H setting was defined as H32 with 18 symmetric points.
>
> I can let the "scalepack2MTZ" work just by typing the space group as "H32".
>
> I am not sure whether this is a correct way to import the data because when I was running ShelxC/D/E in ccp4 directly using data in scalepack format, the symmetry was not right in the logfile.
>
>
> Can somebody give some guidance here? Thanks a million.
>
> Jerry McCully
>
>
>
>
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CCP4bb navigation

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

Previous message:
Subject: space group R32: H settings
From: Jerry McCully for-crystallizaiton {- at -} HOTMAIL {- dot -} COM
Date: 2009-07-01

Next message:
Subject: repeated spamming of list members
From: "William G {- dot -} Scott" wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2009-07-01