: CCP4 bulletin board on behalf of Phil Evans
Sent: Mon 24/09/2007 6:18 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] arp/warp in p22121: what to do in Pointless
OK I'll try to change the default behaviour, after I've fixed the
current round of bugs!
Sometimes reindexing is require
se Mosflm and always specify SG
P222
for all oP cases (which I always do anyway), you would have to re-
index
anyway.
-- Ian
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of Phil Evans
Sent: 24 September 2007 16:58
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re:
-index
anyway.
-- Ian
> -Original Message-
> From: [EMAIL PROTECTED]
> [mailto:[EMAIL PROTECTED] On Behalf Of Phil Evans
> Sent: 24 September 2007 16:58
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] arp/warp in p22121: what to do in Pointless
>
> I think this is o
rdinate format is used as long as
> > all programs use the same one, then I'll never need to reformat). So
> > Mosflm uses the IUCr convention (i.e. a<=b<=c for primitive
> > orthorhombic), and therefore any program which doesn't support that
> > convention for any space gr
;t support the
convention that you are forced to permute the axes?
Besides I did solve a structure in P22121 with Phaser so
I'm even more
confused!
-- Ian
-----Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of Airlie McCoy
Sent: 19 September 2007 15:09
To:
So I vote for a default of preserving the input convention whatever it
is, and I definitely vote against all axis permutations unless a) it's
absolutely necessary (e.g. for consistency with other datasets), and b)
the user specifically requests it (and really really means it!).
Phew! It makes
15:09
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] arp/warp in p22121
>
> >The problem is specifically that ARP/wARP *doesn't* support the IUCr
> >convention as given in IT (Vol. A, >= 1983 edition, Table
> 9.3.4.1, p.758
> >in 5th ed.) regarding
rthorhombic), and therefore any program which doesn't support that
convention for any space group forces you to permute the axes completely
unnecessarily.
-- Ian
> -Original Message-----
> From: Sue Roberts [mailto:[EMAIL PROTECTED]
> Sent: 19 September 2007 16:38
> To: Ia
a structure in P22121 with Phaser so I'm even more
confused!
-- Ian
> -Original Message-
> From: [EMAIL PROTECTED]
> [mailto:[EMAIL PROTECTED] On Behalf Of Airlie McCoy
> Sent: 19 September 2007 15:09
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] arp/warp in p2
The problem is specifically that ARP/wARP *doesn't* support the IUCr
convention as given in IT (Vol. A, >= 1983 edition, Table 9.3.4.1, p.758
in 5th ed.) regarding choice of cell in primitive orthorhombic space
groups, and I suspect in centred monoclinic ones also. AFAIK ARP/wARP
and pointless ar
> -Original Message-
> From: [EMAIL PROTECTED]
> [mailto:[EMAIL PROTECTED] On Behalf Of Victor Lamzin
> Sent: 18 September 2007 12:48
> To: [EMAIL PROTECTED]; CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] arp/warp in p22121
>
> Dear Florian,
>
> ARP/wARP
Dear Florian,
ARP/wARP supports 65 space groups where proteins crystallise and it
indeed uses the Hermann-Mauguin convention as given in the International
Tables. The space group P22121 (number 3018 in the CCP4 symop.lib) is
not supported by ARP/wARP. The standard for it would be number 18,
P
Hi -
ARP/wARP only likes standard space groups, like P21212,
P22121 is not-standard ... oh well ...
(Eleanor is complaining about it for about 13 years ... but never
mind that she is right)
Just re-index your sg to be P21212 (refl. utilities, reindex, in ccp4i).
Choose 'Entering reflection tr
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