[phenixbb] isomorphous difference map

Pavel Afonine pafonine at lbl.gov
Sat Feb 19 00:15:07 PST 2011


Nat's suggestions sound good as a quick band-aid. Ugh, If I to implement 
this tool now I would do it differently: instead of subtracting map 
coefficients (which requires the unit cell identity) I would compute the 
actual maps first, (Fobs1, phi) and (Fobs2, phi), and only then project 
one map onto another, and finally subtract one map from another. That 
would completely eliminate the requirement of similarity of unit cell 


On 2/18/11 12:09 PM, Jason wrote:
> Hello everyone,
> I have two data sets, one  for apo form and the other is 
> co-crystalized with ligandl. Both data sets has P1211 space group; 
> resolution is about ~3.5Angstrom.
> Unit cell:
> Apo:     105.22, 266.26, 110.63       90.00, 108.12, 90.00
> Ligand: 104.60, 264.74, 109.98,      90.00, 106.33, 90.00
> When I try to create an isomorphous difference map using phenix GUI, 
> an error message pops up: crystal symmetry mismatch between different 
> files.
> Anyone could tell me what's the problem and how to solve it?

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