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Re: [ccp4bb] Mol Rep in high symmetry spacegroups |
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CCP4bb navigationCCP4bb <-- 2007 <-- May 2007 <-- 14 May 2007Subject: Re: Mol Rep in high symmetry spacegroups From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK Date: 2007-05-14 And of course the more molecules to find in the asymmetric unit the more difficult it is.. But the general rule is Rotation function harder the higher the symmetry - more likely to have overlap between crystal symmetry and NCS Translation function easier the higher the symmetry - more cross checking.. All programs more or less face the same difficulty. But I always start with Molrep and Phaser - if they give a good solution you are happy. If not I have to go back to Amore which is more transparent IF you know its output.. Eleanor Jay Thompson wrote: > Hi All, > > I have a question- kinda general though. I've always heard of stories > from people that molecular replacement is often difficult in high > symmetry space groups, like R32, cubic, etc... I'm not quite sure I > understand why that is the case? Is the molecular replacement > difficult because in high symmetry space groups you have so many > molecules in the unit cell and therefore the patterson vectors becomes > more complicated and therefore more difficult to find a match during > cross rotation/translation? If this is the case, I'm wondering if > this is still a problem with today's computers and software? Do > people have a favorite molecular replacement program they like to use > specifically in high symmetry space groups? or are there programs > that don't handle high symmetry space groups very well? Do people > have a preference between Amore, Phaser, MolRep, epmr, and CNS? Any > anecdotes would be appreciated. Thanks in advance! > > Jay CCP4bb navigationCCP4bb <-- 2007 <-- May 2007 <-- 14 May 2007 |
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