[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[ccp4bb]: Additional capability needed for CIF generation in mtz2various

***  For details on how to be removed from this list visit the  ***
***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***

Folks:

I am trying to deposit structure factors with the PDB, but I've
hit a snag.  I'd like a general pathway that lets me produce an
acceptable CIF file containing any arbitrary subset of the 
information in an mtz file.  In particular I'd like to be able
to include the measured I and sig(I).

So far as I can determine, the mtz2various utility would be the
way to go, except that it basically ignores all entries other
than FP, SIGFP, FC, and PHIC.

For instance, the input script

  mtz2various HKLIN BMSC001.mtz HKLOUT BMSC001.cif <<EOF
  OUTPUT CIF data_BMSC001
  LABIN  I=I SIGI=SIGI FREE=FreeR_flag FP=F SIGFP=SIGF FC=FC PHIC=PHIC
  END
  EOF

produces a CIF file containing

  [...]
  loop_
  _refln.index_h
  _refln.index_k
  _refln.index_l
  _refln.status
  _refln.F_meas_au 
  _refln.F_meas_sigma_au 
  _refln.F_calc 
  _refln.phase_calc 
    -33    0    9 o      53.3  15.8     99.9     0.0
    -33    0   10 o      90.2  10.0     78.6     0.0
  [...]

The I, SIGI data is ignored despite being present, as shown
by the following partial output from mtzdmp:

 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -33      30      0  100.00     -5.4     12.7  78.77   1.80   H  H
   2 NONE     0      87      0  100.00     32.6     32.6  78.77   1.80   H  K
   3 NONE     0      35      0  100.00     13.2     13.2  78.77   1.80   H  L
   4 NONE   14.4  3757.5 18414   81.23   249.65   249.65  20.91   1.80   F  F
   5 NONE    2.3   405.2 18414   81.23     9.67     9.67  20.91   1.80   Q  SIGF
   6 NONE  -61.1171805.3 18414   81.23  1019.06  1019.29  20.91   1.80   J  I
   7 NONE    1.9 20165.9 18414   81.23    58.91    58.91  20.91   1.80   Q  SIGI
   8 NONE    0.0    19.0     0  100.00     9.51     9.51  78.77   1.80   I  FreeR_flag
   9 NONE    0.4  4845.3   248   99.75   275.70   275.70  19.90   1.80   F  FC
  10 NONE    0.0   360.0   248   99.75   178.39   178.39  19.90   1.80   P  PHIC



Can someone either suggest an alternative method of producing
CIF files, or provide an upgraded mtz2various that actually
dumps the column data requested by LABIN?

			Ethan A Merritt
			merritt@u.washington.edu