[phenixbb] missing map coefficients

Anne Mølgaard anne at kemi.ku.dk
Thu Jan 15 02:20:05 PST 2009


I am new to Phenix, so there might be an easy explanation for this problem,
though I have not been able to find a solution in the documentation. I am
using phenix version 1.3b-rc4, intel-linux-2.6.

 

I have solved a structure using phenix.automr, followed by phenix.autobuild
(run from command line using "phenix.autobuild data=fromXDS_unique.mtz
model=AutoMR_run_2_/MR.1.pdb seq_file=sequence.fas"). The program runs
succesfully, and I get the output files I should expect. However, the
overall_best_refine_map_coeffs.mtz does not contain the map coefficients
2FOFCWT PH2FOFCWT for the 2mFo-DFc map and FOFC and PHFOFC for the Fo-Fc
difference map. mtzdmp gives me the following columns:

 

   1 ASC      0      28      0  100.00     10.6     10.6  28.28   1.85   H
H

   2 NONE     0      35      0  100.00     13.3     13.3  28.28   1.85   H
K

   3 NONE     0      71      0  100.00     26.6     26.6  28.28   1.85   H
L

   4 NONE    1.0  1888.8     0  100.00   148.71   148.71  28.28   1.85   F
FP

   5 BOTH    1.0     1.0     0  100.00     1.00     1.00  28.28   1.85   Q
SIGFP

   6 NONE -180.0   180.0     0  100.00     2.08    90.23  28.28   1.85   P
PHIM

   7 BOTH  1.000   1.000     0  100.00    1.000    1.000  28.28   1.85   W
FOMM

   8 NONE     .0    19.0     0  100.00     9.50     9.50  28.28   1.85   I
FreeR_flag

   9 BOTH     .0      .0     0  100.00      .00      .00  28.28   1.85   F
FC

 

What should I do to get these map coefficients?

 

Thanks for your help!

 

Best regards,

 

Anne

 

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