[sharp-discuss] puzzled!

[rams@poori.biochem.uiowa.edu]

Hello All,

I am trying to refine heavy atom positions - my spacegroup is triclinic.

I therefore assumed (I could be wrong), that I could put my 1st heavy atom
anywhere I wanted.  So, I put in the heavyatom in some arbitrary position
(1 ha, one native and 1 derivative).  I do not refine the positions of
these heavy atoms.  I then throw it into sharps.

The old sharp 1.3.13 throws out my heavy atom site and says that what I am
doing is useless..

Here is the FOM file for example...



   The total number of reflexions within the resolution limits is :  
10409
   The total likelihood for these reflexions is :  0.23563E+05
     =============================================
     Tables of figures of merit in resolution bins
     =============================================
               LEGEND :
     BINS : resolution bin number
     Dmin : lowest resolution of the bin (in Angstrom)
     Dmax : highest resolution of the bin (in Angstrom)
     Nacen : number of acentric reflexions in this bin
     FOMacen : mean 2D figure of merit for acentric reflexions in this bin
     Ncen : number of centric reflexions in this bin
     FOMcen : mean 2D figure of merit for centric reflexions in this bin
   BINS Dmin Dmax Nacen FOMacen Ncen FOMcen
     1 25.70 5.54 478 0.12309 0 0.00000
     2 5.54 3.96 849 0.06533 0 0.00000
     3 3.96 3.25 1093 0.05174 0 0.00000
     4 3.25 2.82 1317 0.04768 0 0.00000
     5 2.82 2.52 1454 0.04430 0 0.00000
     6 2.52 2.31 1609 0.03708 0 0.00000
     7 2.31 2.14 1735 0.02766 0 0.00000
     8 2.14 2.00 1874 0.02576 0 0.00000
   OVERALL 10409 0.04361 0 0.00000



The new sharp 1.4.0  lead me to believe I have it....


          
WRITING OUTPUT PHASE INFORMATION
   The total number of reflexions within the resolution limits is :  
10409
   The total likelihood for these reflexions is :  0.24670E+05
     =============================================
     Tables of figures of merit in resolution bins
     =============================================
               LEGEND :
     BINS : resolution bin number
     Dmin : lowest resolution of the bin (in Angstrom)
     Dmax : highest resolution of the bin (in Angstrom)
     Nacen : number of acentric reflexions in this bin
     FOMacen : mean 2D figure of merit for acentric reflexions in this bin
     Ncen : number of centric reflexions in this bin
     FOMcen : mean 2D figure of merit for centric reflexions in this bin
   BINS Dmin Dmax Nacen FOMacen Ncen FOMcen
     1 25.70 5.54 478 0.57200 0 0.00000
     2 5.54 3.96 849 0.47359 0 0.00000
     3 3.96 3.25 1093 0.38817 0 0.00000
     4 3.25 2.82 1317 0.33723 0 0.00000
     5 2.82 2.52 1454 0.29705 0 0.00000
     6 2.52 2.31 1609 0.28943 0 0.00000
     7 2.31 2.14 1735 0.26151 0 0.00000
     8 2.14 2.00 1874 0.26372 0 0.00000
   OVERALL 10409 0.32562 0 0.00000


What is wrong....same mtz file, same positions for heavy atoms
etc.. etc...

Thanks.

Rams.