30 Nov
2016
30 Nov
'16
4:16 p.m.
Hi Andrew,
in case you are familiar with scripting, you can use code like
my_d_min=$(mtzdmp lys2_final.mtz | grep -A2 "Resolution Range" | tail -n1 |
awk '{print $6 }')
(all in one line) and use the command line calculator 'bc' to increase
my_d_min in a loop.
As a remark, I would use equal volumes rather than equal distances, as the
number of reflections is linear to the volume of the Ewald sphere, not linear
to the resolution.
Best,
Tim
On Tuesday, November 29, 2016 05:21:56 PM Andrew Morin wrote:
> Hello,
>
> I am trying to find a convenient way to generate maps using phenix.mtz2map
> at increasingly greater values of d_min.
>
> For example:
>
> I have a .mtz file of a structure solved at 2.4A. I run phenix.mtz2map with
> d_min=none and obtain a map using all of the resolution data. I would like
> to also create 10 more maps with d_min = 3.4, 4.4, 5.4, 6.4,...12.4A.
> An mtz of 1.7A would increment at 2.7, 3.7...11.7A, etc.
>
> Might anyone know of a handy way to automate this over a large number of
> mtz files?
>
> ALTERNATIVELY - I am performing a phenix.cut_out_density step prior to
> this. So if it might be easier to automate a incrementing high resolution
> cutoff in phenix.cut_out_density, that would also work.
>
> Thanks for your help.
>
> -Andrew
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Paul Scherrer Institut
Dr. Tim Gruene
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