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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: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK Date: 2007-11-09 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 >> >> > CCP4bb navigationCCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999 |
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