[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ccp4bb]: Summary of responses, MR problems

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

> Embarrassingly, what we discovered is that in fact we probably did have 
> the wrong space group.  Instead of P212121, it behaves MUCH MORE NICELY 
> as P21212 (we had to reindex to convert our original hkl to klh).  
> Although, I must say that this spacegroup is not real obvious in looking 
> at expected extinctions from our SCALEPACK output.  After re-indexing, 
> running auto-amore in CCP4i, we have correlation coefficients at ~70% 
> and Rs at ~37%, and very nice packing.  After rigid body and simulated 
> annealing, our R?s are ~27% at the moment.

  just a note - you dont ne to reindex - there are symmetry operators 
for P 2 21 21