Ulrich Baumann schrieb:
It is a known feature that data sets integrated with previous XDS
versions had frequently cumulative intensity distributions that could be
interpreted as twinning, i.e. the number of weak reflections was too
small and the curves for the acentric reflections had a
On Fri, 22 Feb 2008, Ulrich Baumann wrote:
Or use pointless on the INTEGRATE.HKL file (not XDS_ASCII.HKL) and then SCALA
-- we had one SAD case where this aided structure solution significantly,
just beware that the unit cell is not postrefined by the CORRECT step then.
I usually iterate the
Hi Clemens,
Clemens Vonrhein schrieb:
Hi Kay,
On Fri, Feb 22, 2008 at 10:18:26AM +0100, Kay Diederichs wrote:
By the way, I think a part of the problem may also arise that CORRECT or
XSCALE apply too many correction factors -- try CORRECTIONS=DECAY only.
Gives worse R-factors and worse
Engin Ozkan schrieb:
Hi everyone,
I have been recently relying on XDS quite a bit, but at the same time
worrying about how XDS treats overlaps. We had one dataset that both
HKL2000 and Mosflm would show to have severe overlaps, as expected due
to unit cell parameters and the unfortunate
Simon Kolstoe schrieb:
Whilst we are on the subject of XDS...
I had difficulty processing a data-set in mosflm the other day so on the
recommendation of a colleague switched to xds which, with a bit of
tweaking, seemed to work really well. I converted the resulting
XDS_ASCII.HKL using
:46 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] XDS and overlaps
Simon Kolstoe schrieb:
Whilst we are on the subject of XDS...
I had difficulty processing a data-set in mosflm the other day so on
the recommendation of a colleague switched to xds which, with a bit of
tweaking, seemed
essential.
Best regards,
Herman
-Original Message-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf
Of Kay Diederichs
Sent: Thursday, February 21, 2008 3:46 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] XDS and overlaps
Simon Kolstoe schrieb:
Whilst we
-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf
Of Kay Diederichs
Sent: Thursday, February 21, 2008 3:46 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] XDS and overlaps
Simon Kolstoe schrieb:
Whilst we are on the subject of XDS...
I had difficulty processing a data
,
Herman
-Original Message-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf
Of Kay Diederichs
Sent: Thursday, February 21, 2008 3:46 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] XDS and overlaps
Simon Kolstoe schrieb:
Whilst we are on the subject of XDS...
I had
doh... of course I also run CAD - which means (according to
XDSCONV.LP) that the data would have already been converted into the
CCP4-asymmetric unit prior to me getting to DATAMAN to pick my Rfree
set.
In which case we have solved the reciprocal asymmetric unit problem
and thus get back
Hi,
Going back to your original question regarding integration with XDS.
On Feb 20, 2008, at 11:54 PM, Engin Ozkan wrote:
I have been recently relying on XDS quite a bit, but at the same
time worrying about how XDS treats overlaps. We had one dataset
that both HKL2000 and Mosflm would
I should add that inspecting the average three-dimensional profiles in
INTEGRATE.LP could give you an indication if you have overlaps or not.
The profiles look like slices through a 3D unimodal gaussian. If you
have overlaps it will be revealed by bi-/multi-modal features. However,
these are
In this case, XDS-processed data is clearly twinned, if one were to
believe moments and the cumulative intensity distribution calculated
by truncate (and everyone should - channelling Dr. Dodson).
Why I'm worried about XDS separating relatively overlapped spots is
the funny intensity stats
That was _supposed_ to say I'm not sure ... !
On 21 Feb 2008, at 21:01, Phil Evans wrote:
On 21 Feb 2008, at 18:24, George M. Sheldrick wrote:
All SHELX programs and XPREP are also indifferent to the asu choice
and to whether the data have been merged or not (even SHELX-76). It
is CCP4
There is of course nothing stopping you from having both severe
overlap problems and twinning :-(
In this case, XDS-processed data is clearly twinned, if one were to
believe moments and the cumulative intensity distribution calculated
by truncate (and everyone should - channelling Dr.
Hi,
While on the subject, a related matter that may be of relevance:
surprisingly many people do not remove the outliers after XDS
processing (via using the REMOVE.HKL file) and this, in certain
cases, has its effects on the intensity distribution and 'refinability'.
Petri
On Feb 21,
Dear all,
I've written
http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/INTEGRATE
hoping that this will explain how XDS works (the last part focuses on
the overlap question). Caveat: this is written to the best of my knowledge.
I would also like to draw your attention to the
Hi everyone,
I have been recently relying on XDS quite a bit, but at the same time
worrying about how XDS treats overlaps. We had one dataset that both
HKL2000 and Mosflm would show to have severe overlaps, as expected due
to unit cell parameters and the unfortunate crystal orientation in
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