Dear Victor
I'm glad that you see the desirability of updating Arp/warp to allow
any setting. I'm a recent convert to this idea myself
Best wishes
Phil
On 11 Jun 2008, at 09:17, [EMAIL PROTECTED] wrote:
Thanks very much to everybody for useful discussion on space groups,
axes and
PROTECTED] On Behalf Of Victor Lamzin
Sent: 10 June 2008 16:45
To: PhilEvans
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Arp/warp space group P 21 2 21
Dear Phil,
One reason has been simplicity - many ARP/wARP modules operate with
space group number only. For space group 18 this would mean P21212
Thanks very much to everybody for useful discussion on space groups, axes and
ARP/wARP. I would particularly refer to the argument on space group uncertainty
in data processing and a need to have convenient means to screen various space
groups and axes settings for, e.g. automated molecular
seems to be a 'non-standard' setting. Refmac also has problems with this
spacegroup, reindexing to P21 21 2 fixed the problem for me.
Clemens
Quoting PhilEvans [EMAIL PROTECTED]:
Is there a reason why Arp/warp doesn't like space group P 21 2 21?
Phil
Probably because it's not a standard notation.
The standard notation is P21212.
I would reindex and run again.
Klaus
PhilEvans wrote:
Is there a reason why Arp/warp doesn't like space group P 21 2 21?
Phil
--
Dr. Klaus Piontek
Albert-Ludwigs-University Freiburg
Institute of Organic
Dear Phil,
One reason has been simplicity - many ARP/wARP modules operate with
space group number only. For space group 18 this would mean P21212.
Using space group name might be less robust - I remember some
compatibility problems when CCP4 introduced spaces into space group
names, this
SHELX has been able to handle P 21 2 21 and other such space groups
without any problems for the last 38 years!
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.
Among very many other great things
Dr Felix Frolow
Professor of Structural Biology and Biotechnology
Department of Molecular Microbiology
and Biotechnology
Tel Aviv University 69978, Israel
Acta Crystallographica D, co-editor
e-mail: [EMAIL PROTECTED]
Tel: ++972-3640-8723
Fax: