[phenixbb] Unexpected Occupancy refiniement for ligands...

Yuri yuri.pompeu at ufl.edu
Sat Aug 13 08:30:29 PDT 2011


Hey,
So I am finishing up a model at 1.5 A and I tried to refine my ligands 
(3) and waters (468) in addition to altloc residues.
The residues refine as expected e.g OccA + OccB = 1.0 and all atoms in 
A have OccA  and all the atoms in B have OccB.
My ligands on the other are being refined as the following:

HETATM 6867  C1  MLA L   3      32.357 -28.612   7.978  0.93 23.77      
C    C

HETATM 6868  O1A MLA L   3      31.209 -28.949   7.502  0.85 24.79      
C    O

HETATM 6869  O1B MLA L   3      32.454 -28.160   9.141  0.70 22.70      
C    O

HETATM 6870  C2  MLA L   3      33.553 -28.727   7.095  1.00 25.46      
C    C

HETATM 6871  C3  MLA L   3      34.774 -28.070   7.627  0.92 28.45      
C    C

HETATM 6872  O3A MLA L   3      34.830 -27.664   8.808  1.00 30.15      
C    O

HETATM 6873  O3B MLA L   3      35.775 -27.948   6.840  1.00 30.23      
C    O

HETATM 6874 HC21 MLA L   3      33.321 -28.281   6.139  1.00 30.56      
C    H

HETATM 6875 HC22 MLA L   3      33.760 -29.776   6.943  1.00 30.56      
C    H

Each atom is getting an individual occupancy assigned, which physically 
is impossible :)
Any light?
Could it be my selection syntax?

Corrigendum: I think I sent a bug email last night about an error when 
writing mtz files in refinement. It was an accident. My naming 
convention was bad, thats why it crashed. Sorry

-- 
Yuri Pompeu


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