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Re: [ccp4bb]: Additional capability needed for CIF generation inmtz2various
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Hi there,
> 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).
The program 'mtz2various', as far I understand, is *the*
program widely used for converting a binary 'MTZ' reflection
file to an ASCII (CIF) formatted file. (may be there are other
programs, which I am not aware of.. so, apologies fot that!).
> 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.
I don't think so...
When using mtz2various & for the case of a 'CIF' output option..
the program will 'only' accept the following list of input labels:
H, K, L, FP, SIGFP, DP, SIGDP, FC, PHIC, FOM, I+, SIGI+, I-,
SIGI-, FPART_BULK_S, PHIPART_BULK_S and FREE
Therefore, if you have measured the analomous data, you may be
finding a way to incorporate IMEAN and SIGIMEAN (though you have
options for I+, I-, SIGI+ and SIGI- columns to dump) in the
output CIF file.
For example, if you have an MTZ file, say inputref.mtz (which also
has the anamolous data), with the following column labels:
* Column Labels :
H K L FO SIGFO DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN
I(+) SIGI(+) I(-) SIGI(-) ISYM FreeR_flag
A simple example script is:
mtz2various \
HKLIN inputref.mtz \
HKLOUT outputref.cif <<E
OUTPUT CIF data_sf
LABI I(+)=IMEAN SIGI(+)=SIGIMEAN FREE=FreeR_flag
END
E
Then the output CIF file will look something like this:
loop_
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.intensity_meas
_refln.intensity_sigma
1 0 14 o 0.1161E+05 472.8
1 0 15 o 5359. 194.7
1 0 16 o 777.8 35.88
1 0 17 f 26.54 5.872
1 0 18 o 242.2 21.03
etc..
Hope this helps..
Cheers,
Ravi.
======================================================================
|S.Ravichandran (Graduate student) |E-mail: ravi@cmb2.saha.ernet.in |
|Crystallogr. & Mol. Biology Div. |FAX: (91)(033)-337-4637 |
|Saha Institute of Nuclear Physics | |
|I/AF, Bidhan Nagar, Calcutta 700064| |
|INDIA. URL:- http://www-bsg.saha.ernet.in/ravi.html |
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