New subject: Selecting ellipsoid of data

15 Jul 2010

      Hi Frank,

"such a tool" is at
http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Aniso_cutoff

where it's meant to be applied to INTEGRATE.HKL which comes out of XDS.
Doing it this way has the benefit that the statistics printed out by 
XDS' CORRECT (or SCALA/TRUNCATE; there are people who prefer that route) 
match the data you refine agains.

HTH,

Kay
...
Message: 1
Date: Thu, 15 Jul 2010 06:32:40 +0100
From: Frank von Delft
To: PHENIX user mailing list
Subject: [phenixbb] Selecting ellipsoid of data
Message-ID:<[email protected]>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Hi, is there a tool in phenix that allows me to select an ellipsoid of
data -- specified e.g. by the highest resolutions in three reciprocal
lattice directions.  (Yes, I'm playing with anisotropy, "playing" being
the operative word.)
phx
------------------------------
Message: 2
Date: Wed, 14 Jul 2010 22:47:30 -0700
From: "Ralf W. Grosse-Kunstleve"
To: [email protected]
Subject: Re: [phenixbb] Selecting ellipsoid of data
Message-ID:<[email protected]>
Content-Type: text/plain; charset=us-ascii
Hi Frank,
...
Hi, is there a tool in phenix that allows me to select an ellipsoid of
data -- specified e.g. by the highest resolutions in three reciprocal
lattice directions.  (Yes, I'm playing with anisotropy, "playing" being
the operative word.)
I'm not aware of such a tool.
Ralf
------------------------------
Message: 3
Date: Thu, 15 Jul 2010 07:15:58 +0100
From: Frank von Delft
To: "Ralf W. Grosse-Kunstleve",	PHENIX user mailing
  list
Subject: Re: [phenixbb] Selecting ellipsoid of data
Message-ID:<[email protected]>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Hi Ralf
Yeah, I figured.  So if I want to use cctbx, where do I start?  Just a
pointer to a) package and b) function where I'll see the syntax.
So equation for ellipsoid is x^2/a^2 + y^2/b^2 + z^2/c^2  = 1;  so I
imagine I take each reflection, convert each of h,k,l to 1/reso, and
with a = 1/res(a*), I just check whether the above is<  1.
The main thing I still need is to convert h,k,l into orthogonal
coordinates.... or do I?  I suppose I don't, as what I care for is not
whether it's "really" an ellipsoid, only whether it cuts through miller
index space anisotropically.
Hmmmm... I may be able to do it in sftools;  but if you can in<1minute
give me a link to where to look to get started in cctbx, that would be
awesome.
(Thanks for listening :)
...
Hi Frank,
...
Hi, is there a tool in phenix that allows me to select an ellipsoid of
data -- specified e.g. by the highest resolutions in three reciprocal
lattice directions.  (Yes, I'm playing with anisotropy, "playing" being
the operative word.)
I'm not aware of such a tool.
Ralf

Re: [phenixbb] Selecting ellipsoid of data

Kay Diederichs

Frank von Delft

Morten Grøftehauge

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participants (3)