Hi Graeme,
That's interesting. When I looked at this (and I would say I looked
reasonably carefully) I found it only made a difference in the scaling
- integrating across the whole area was fine. However, I would expect
to see a difference, and likely an improvement, in scaling only the
data you want. It would also give you sensible merging statistics
which you'll probably want when you come to publish or deposit.
I've seen low-resolution datasets where the resolution cutoff had a
fairly significant impact on integration - usually in cell or
orientation refinement. This seemed to make sense, as trying to use
large numbers of spots that weren't really there (and so had essentially
undetermined positions) tended to lead to instabilities in refinement.
What resolution ranges were you looking at?
Pete
Abd Ghani: if you'd like to rerun the processing at Diamond to a
chosen resolution limit I will be happy to send some instructions.
That's probably a good idea.
Best wishes,
Graeme
On 19 March 2012 14:31, Tim Gruene <t...@shelx.uni-ac.gwdg.de> wrote:
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Dear Abd Ghani,
The method described by Graeme is how the resolution can be delimited
artificially.
If you want to get the best from your data, determine the resolution
limit of your data e.g. with pointless (I/sigI > 2.0 is a good marker)
and reprocess the data to that limit. If you integrate the whole
detector area and the outer parts contain only noise, the noise has a
negative effect on the real data.
Tim
On 03/19/12 15:25, Graeme Winter wrote:
... presuming of course the automated software got this resolution limit right.
If for whatever reason you would like to cut the limit mtzutils will
do this nicely:
mtzutils hklin blah_free.mtz hklout blah_lower.mtz << eof
resolution 1.8
eof
(say) - I am sure there are other ways within the suite to do this.
Best wishes,
Graeme
On 19 March 2012 14:21, Eleanor Dodson <eleanor.dod...@york.ac.uk> wrote:
Qs
1) Why do you want to limit your data?
Most applications allow you to only use a specified sub-set - see GUI tasks
for "resolution limits".
In general you may want to run moleculer replacement or exptl phasing at a
limited resolution, but for refinenement or phase extension it is good to
use the whole range..
Eleanor
On Mar 19 2012, Abd Ghani Abd Aziz wrote:
hello everyone,
I am new in this bulletin board. I would like to know on how to cut my
resolution in my datasets that have been processed/produced in diamond light
source. In my processed directory, I found there are 3 files (free.mtz,
scaled.sca and unmerged.sca). May I know which one can be used to cut my
data that was diffracted to 1.5A? Cheers
regards
Abd Ghani
The University of Sheffield
--
Professor Eleanor Dodson
YSNL, Dept of Chemistry
University of York
Heslington YO10 5YW
tel: 00 44 1904 328259
Fax: 00 44 1904 328266
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.12 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/
iD8DBQFPZ0MfUxlJ7aRr7hoRAgysAKDwEYp5QK8l1ggcjNWeGDqfHHfMnQCfRVrZ
9kR9Pkg0bkZsHFQDSsI5QFU=
=mn05
-----END PGP SIGNATURE-----
