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If you want to remove the indices which are not observed, you can use
sftools (this has been suggested to me on this board, sorry I do not
remember by whom).
sftools << eof
read yourfile.mtz
select only column IMEAN present
write temp1.mtz
END
eof
mv temp1.mtz yourfile.mtz
This way mtzdmp reports the resolution of your data, not of the
indices, and I find this a clean solution.
Cheers,
Tim
On 11/05/2012 10:53 AM, Antony Oliver wrote:
> Am I worrying about something unnecessarily?
>
> I have several protein-drug datasets, all in the same spacegroup,
> but wildly varying resolutions. I wish to use the same reflections
> for calculating R-free in all cases.
>
> Using xia2 with a reference dataset for both indexing and R-free
> seems to work fine, apart from the fact that the resulting mtz
> file, now contains R-free labels for reflections that have no
> observations… i.e. taken from the higher resolution "reference
> dataset"; see output below.
>
> I get essentially the same results using CAD to copy the R-free
> column between mtzfiles….
>
> Is this actually a problem - or is it just my innate sense of
> tidiness that wants the resolution values to be the same?
>
>
> Many thanks,
>
> Antony.
>
> Col Sort Min Max Num % Mean Mean Resolution
> Type Column num order Missing complete abs.
> Low High label
>
> 1 ASC 0 36 0 100.00 14.2 14.2 57.66 2.02
> H H 2 NONE 0 36 0 100.00 14.6 14.6 57.66
> 2.02 H K 3 NONE 0 38 0 100.00 14.8 14.8
> 57.66 2.02 H L 4 NONE 0.0 19.0 132 99.18 9.52
> 9.52 57.40 2.02 I FreeR_flag 5 NONE -30.6 10855.5 11647
> 28.03 202.72 203.43 57.66 3.17 J IMEAN 6 NONE 1.5
> 356.4 11647 28.03 11.52 11.52 57.66 3.17 Q SIGIMEAN 7
> NONE 7.8 1040.0 11647 28.03 109.05 109.05 57.66 3.17
> F F 8 NONE 1.4 23.8 11647 28.03 6.59 6.59 57.66
> 3.17 Q SIGF
>
>
> No. of reflections used in FILE STATISTICS 16183
>
>
>
>
>
> --- Dr Antony W Oliver Senior Research Fellow CR-UK DNA Repair
> Enzymes Group Genome Damage and Stability Centre Science Park Road
> University of Sussex Falmer, Brighton, BN1 9RQ
>
> email:
> [log in to unmask]<mailto:[log in to unmask]> tel
> (office): +44 (0)1273 678349 tel (lab): +44 (0)1273 677512
>
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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