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[ccp4bb]: cif2mtz
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I tried to convert a PDB reflection file from mmCIF format
to MTZ using the following script:
cif2mtz HKLIN r1d9ysf.cif HKLOUT test.mtz << eof > cif2mtz.out
TITLE
CELL 40.58 111.01 140.42 90.0 90.0 90.0
SYMMETRY 20
LABOUT H=H K=K L=L I=I SIGI=SIGI FC=FC PHIC=PHIC
END
eof
The header of the CIF file is like:
data_r1d9ysf
#
loop_
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_squared_meas
_refln.F_squared_sigma
_refln.F_calc
_refln.phase_calc
4 4 0 60253.66 8600.38 412.70 180.0
6 4 0 895.29 10474.46 165.40 180.0
........
The output MTZ file had 5 columns with FC and PHIC only. I thought the
item names in CIF file
_refln.F_squared_meas
_refln.F_squared_sigma
might not be recognized by CIF2MTZ routine. Follow the documentation I
modified them to
_refln.intensity_meas
_refln.intensity_sigma
but the program could not even generate an MTZ file, it gave the error
*** Error
From LWASSN : Duplicate column labels in output file, columns 4 and 7
both have the label FC
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
cif2mtz: *** Program Terminated
Anything wrong in my CIF2MTZ script? Is there other way to achieve the
format conversion, can I use F2MTZ treating CIF file as a free formatted
ascii file?
Thanks for help,
Huiying
--------------------------------------------------
Huiying Li, Ph. D
Department of Molecular Biology and Biochemistry
University of California at Irvine
Irvine, CA 92697, USA
Tel: 949-824-4322(or -1797); Fax: 949-824-3280
email: hli@bragg.bio.uci.edu
--------------------------------------------------