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Dear all,


There were some comments about detector issues, but these can be  
ruled out, to my opinion, since the lines appeared on different  
beamlines.


Default settings of mosflm (spot picking) finds the cell 34 34 34 90  
90 90 (pointless indicating P41212)

Structure was solved by SAD phasing on the phosphates in this space  
group. Double helices stack in continuous helices, the backbone is  
well defined in the (refined) density maps but the individual bases  
are messy (purines and pyrimidines seemed to overlap) + obviously not  
all spots were covered and the duplex does not fit in the A.U.

For this reason the integration was repeated in the higher cell 34 34  
170
Space group most probably P212121, but solutions can be found in  
P41212 as well (still disordered bases)

There are also indications that the 41 screw axis is rather a pseudo  
axis than a pure crystallographic one, also in the small cell

Reindexing the cell to 34 34 340 also gives a solution, which  
supports the theory of Holton

Rmerg is around 5% for the small cell, about 8% for the 170Å cell  
(both in P41212)



Which refinement procedure would be best to follow?

kind regards

Margriet




Margriet Ovaere
Chemistry Department K.U.Leuven
Biomolecular Architecture
Celestijnenlaan 200 F
B-3001 Heverlee (Leuven)
Tel: +32(0)16327477





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