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Re: [ccp4bb] weird thing about MR |
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CCP4bb navigationCCP4bb <-- 2007 <-- April 2007 <-- 30 April 2007Subject: Re: weird thing about MR From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK Date: 2007-04-30 Why not continue and find the other 2 before starting refinement? Phaser will do that automatically if you ask for 3 molecules.. Refinement of structural fragments is always tricky.. Eleanor Yi Xue wrote: > Dear all: > > I have a dataset diffracted to about 3A, and it is supposed to be > protein/DNA complex. The spacegroup could be I4, I422, I222, or F222. > I used the protein structure to start molecular replacement. There are > three copies of complexes if assuming I422 symmetry. For the search of the > first copy (phaser), the top solution had very good RFZ (7.4) and TFZ > (18.1), meanwhile, there were total 44 good solutions, with RFZ>7 and > TFZ>14. However, subsequent rigid body refinment of the top solution gave > very high R and Rfree of around 80%. I tried all choices of space groups, > briefly, they behaved similarly: MR found good solutions, R and Rfree were > weirdly high. > > I was thinking maybe the spacegroup is wrong, I checked the data very > carefully, and it seemed that the spacegroups I had chosen should be right. > Any comments are highly appreciated. > > > Best > Yi > > > CCP4bb navigationCCP4bb <-- 2007 <-- April 2007 <-- 30 April 2007 |
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