[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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