Dear Ding Wei,
The Patterson function is discussed in most crystallographic text books.
I recommend the IUCr text by Giacovazzo et al., "Fundamentals of
Crystallography" starting about page 423 in the third edition for a
detailed discussion. If you just require a sorted peak list, shelxd is
as good as any and you clearly already know how to use it. The older
shelxs has further Patterson options, as do many other programs such as
the CCP4 program FFT.
Best wishes, George
On 12/07/2012 11:31 AM, [email protected] wrote:
Dear professor George Sheldrick,
I am sorry to bother you again!
I read that letter some days ago. And now I also want to know which
formula or soft can be used to calculate the patterson peaks from
sca/mtz file.
Thank you for your time!
Ding wei
At 2012-12-07 18:08:20,"George Sheldrick"
<[email protected]> wrote:
I already replied to your email on CCP4bb! Here is a copy:
-------- Original Message --------
Subject: Re: [ccp4bb] The information of shelxc_fa.lst
Date: Fri, 30 Nov 2012 10:32:50 +0100
From: George Sheldrick <[email protected]>
CC: [email protected]
That is a list of the strongest Patterson peaks, the ones marked
with '*' are used
as translation search vectors to kick-start the heavy atom
location. x,y,z are the
crystal coordinates of the peaks, height is the peak height, mult
indicates how the
peaks have coalesced because they are on special positions (in
Patterson space)
and length is the distance of the peak from the origin, i.e. the
vector length.
George
On 11/30/2012 09:54 AM, Wei Feng wrote:
Dear all,
When I used shelxc/d/e to locate the Se atoms in a protein, I
found an output file "shelxc_fa.lst".
Does anyone can tell me the meaning of the indicates in
shelxc_fa.lst (red word):
Thanks a lot!
Ding wei
shelxc_fa.lst:
Patterson (* indicates vector selected for search)
X Y Z Height Mult Length
0.0000 0.0000 0.0000 999.9 0.0435 0.00
0.0553 0.0553 0.0159 43.8 0.5000 5.22
0.5511 0.0000 0.5000 33.8 0.2500 99.53
0.9102 0.8730 0.0163 31.7 1.0000 9.29 *
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
