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Re: [ccp4bb] pointless (1.2.0) and enantiomorphic SG's |
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CCP4bb navigationCCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999Subject: Re: pointless (1.2.0) and enantiomorphic SG's From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK Date: 2007-11-09 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 > > CCP4bb navigationCCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999 |
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