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Re: [ccp4bb] pointless (1.2.0) and enantiomorphic SG's
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Subject: Re: pointless (1.2.0) and enantiomorphic SG's
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-11-09		Next message:
Subject: Re: pointless (1.2.0) and enantiomorphic SG's
From: "Winter, G (Graeme)" g {- dot -} winter {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-11-09


Subject: Re: pointless (1.2.0) and enantiomorphic SG's
From: Martyn Winn m {- dot -} d {- dot -} winn {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-11-09

I agree too!

Martyn

On Fri, 2007-11-09 at 13:54 +0000, Phil Evans wrote:
> I agree
>
> On 9 Nov 2007, at 13:50, Eleanor Dodson wrote:
>
> > As I often say!!! The mtz format should carry point group and
> > alternate SGs - then be upgraded when youknow the correct SG..
> >
> > Eleanor
> >
> > Phil Evans wrote:
> >> It just picks the first in the list, to store in the output MTZ
> >> file, which can only handle one (92 < 96)
> >> Phil
> >>
> >>
> >> On 8 Nov 2007, at 22:26, Bryan W. Lepore wrote:
> >>
> >>> when pointless (1.2.0) finds enantiomorphic SG's, what is the
> >>> criterion for 'Selecting' one over the other?
> >>>
> >>> e.g. i ran pointless on some tetragonal data, and the
> >>> enantiomorphs SG92/SG96 are selected as strong candidates
> >>>
> >>> Spacegroup TotProb SysAbsProb Reindex
> >>> Conditions
> >>>

( 92) 0.956 0.956 00l:
> >>> l=4n, h00: h=2n (zones 1,2)
> >>>

( 96) 0.956 0.956 00l:
> >>> l=4n, h00: h=2n (zones 1,2)
> >>>
> >>> ... then pointless reports :
> >>>
> >>> Selecting space group P 41 21 2 as solutions are enantiomorphic
> >>> Best Solution space group P 41 21 2
> >>>
> >>> ... is that b/c pointless can only report one, and SG92 came up
> >>> first?
> >>>
> >>> -bryan
> >>
> >>
> >
--
***********************************************************************
* *
* Dr. Martyn Winn *
* *
* STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K. *
* Tel: +44 1925 603455 E-mail: m.d.winn@dl.ac.uk *
* Fax: +44 1925 603825 Skype name: martyn.winn *
* URL: http://www.ccp4.ac.uk/martyn/ *
***********************************************************************
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