Re: [ccp4bb] Arp/warp space group P 21 2 21

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 ARP/

Re: [ccp4bb] Arp/warp space group P 21 2 21

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 replace

Re: [ccp4bb] Arp/warp space group P 21 2 21

sed conventions could save us a lot of work! -- Ian -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL 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 rea

Re: [ccp4bb] Arp/warp space group P 21 2

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: ++972-3640-9407

Re: [ccp4bb] Arp/warp space group P 21 2

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. +49-551-39-2582

Re: [ccp4bb] Arp/warp space group P 21 2 21

I think in refmac it has already been fixed (since October or so). refmac 5.4 and later version should handle all available space groups with their various disguises. Garib On 10 Jun 2008, at 16:11, Clemens Grimm wrote: seems to be a 'non-standard' setting. Refmac also has problems with th

Re: [ccp4bb] Arp/warp space group P 21 2 21

same problem, unless of course they anticipated this eventuality in the database design. So yes, making all software accept the internationally recognised conventions could save us a lot of work! -- Ian > -Original Message- > From: [EMAIL PROTECTED] > [mailto:[EMAIL PROTECTED] On Behalf O

Re: [ccp4bb] Arp/warp space group P 21 2 21

I should expand a bit: on this BB last year Ian Tickle pointed out that the IUCr "standard" for primitive orthorhombic space groups is to have a <= b <= c, irrespective of which axes are 2s or 2(1)s. Thus eg space group 18 in its "standard" setting may be P 2 21 21, P 21 2 21 or P21 21 2:

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. Using space group name might be less robust - I remember some compatibility problems when CCP4 introduced spaces into space group names, this brok

Re: [ccp4bb] Arp/warp space group P 21 2 21

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 Chemi

Re: [ccp4bb] Arp/warp space group P 21 2 21

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

[ccp4bb] Arp/warp space group P 21 2 21

Is there a reason why Arp/warp doesn't like space group P 21 2 21? Phil