[ccp4bb] space group R32: H settings

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

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Subject: Re: low UV reading on AKTA prime
From: Patrick Loll pat {- dot -} loll {- at -} DREXEL {- dot -} EDU
Date: 2009-07-01

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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

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

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: Re: low UV reading on AKTA prime
From: Patrick Loll pat {- dot -} loll {- at -} DREXEL {- dot -} EDU
Date: 2009-07-01

Next message:
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