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[ccp4bb]: problems with cif2mtz



Hello all,

I'm having some problems with cif2mtz. The program seems to ignore the _refln.status line in my cif file, producing an mtz file with the following description:

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

1 ASC 0 32 0 100.00 11.6 11.6 24.62 1.80 H H
2 NONE 0 48 0 100.00 18.9 18.9 24.62 1.80 H K
3 NONE 0 25 0 100.00 9.6 9.6 24.62 1.80 H L
4 BOTH ? ? 19059 0.00 ? ? -999.00 0.00 I FREE
5 NONE 14.9 2513.0 0 100.00 317.66 317.66 24.62 1.80 F FP
6 NONE 2.4 207.7 0 100.00 18.95 18.95 24.62 1.80 Q SIGFP


The _refln.status fields of the .cif file are either 0 (working set) or 1 (free set), which appears to be a CIF file format standard. I've only noticed this because I hand-checked the .mtz file produced by running the "convert to mtz and standardize" set of programs in CCP4i 4.2.2. Although I stated to "keep existing rfree data", it actually generated a completely new set of rfree flagged reflections. It appears that this problem resulted from the original importing error of cif2mtz. I've been working with the CIF file for amicyanin (1AAC) at:

ftp://ftp.rcsb.org/pub/pdb/data/structures/all/structure_factors/r1aacsf.ent.Z

And can be reproduced by the command:

uncompress r1aacsf.ent.Z
mv r1aacsf.ent r1aacsf.cif

then

cif2mtz hklin r1aacsf.cif hklout foo.mtz << EOF
CELL 58.500 86.900 46.900 90.00 90.00 90.00
SYMM P21212
END
EOF

Has anyone experienced this problem before? Or know a work around?

Mark

Mark DePristo
Ph.D. Candidate
Dept. of Biochemistry
Cambridge University
mdepristo@cryst.bioc.cam.ac.uk
http://www-cryst.bioc.cam.ac.uk/~mdepristo/