Dear professor George Sheldrick,
I am so sorry to bother you again!
From the shelxc_fa.lst file, we can find that the Patterson peaks will be
selected only when the 'Mult' equal to 1..
shelxc_fa.lst:
Patterson (* indicates vector selected for search)
X Y ZHeight Mult
That's because they are Harker peaks which for good reasons are
unsuitable as translation search vectors. The Patterson function is well
explained in many of the standard crystallographic texts (e.g.
Giacovazzo's book that I already recommended) and maybe you need to read
these before asking 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 gshe...@shelx.uni-ac.gwdg.de
CC: CCP4BB@JISCMAIL.AC.UK
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
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
Thanks a lot!
Dingwei
At 2012-11-30 17:32:50,George Sheldrick gshe...@shelx.uni-ac.gwdg.de wrote:
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
