You can also use the ccp4 legacy program crossec ---
http://legacy.ccp4.ac.uk/html/crossec.html
for your case --
echo -e "NWAV 1 1.2782\nATOM Sr\nEND\n" | crossec | grep SR
Atom symbol and number SR 38
$TABLE:Wave length v F' and F"- SR :
$GRAPHS:Lambda v F' and F" SR :A:2,3,4: $$
SR 1.2782 -0.7663 1.3068
I often ran it from a script to lookup the f'/f" for various elements via
a script crossec.sh which takes arguments of wavelength followed by a
list of elements
#!/bin/bash
#egrep '^ATOM|^HETATM' | cut -c77-78 file.pdb | sort -u`
for atom in "$@"
do
if [ "$atom" != "$1" ]
then
echo -e "NWAV 1 $1\nATOM $atom\nEND\n" | crossec | awk '/^
Lambda F/ {getline ; getline ; print $0}'
else
echo "Atom_type Lambda F"\'" F"\"
fi
done
Quoting Bernhard Rupp <hofkristall...@gmail.com>:
...or you can use the old anoweb app
http://www.ruppweb.org/new_comp/anomalous_scattering.htm
http://www.ruppweb.org/cgi-bin/anoweb_linux?Element=Sr
<http://www.ruppweb.org/cgi-bin/anoweb_linux?Element=Sr&iano=1&nresi=100&iwavl=K&w1=Cu&w2=1000&w3=2&w4=1&w5=700&anoweb=Submit>
&iano=1&nresi=100&iwavl=K&w1=Cu&w2=1000&w3=2&w4=1&w5=700&anoweb=Submit
HTH, BR
From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of rohit kumar
Sent: Friday, January 22, 2021 11:36
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] (scattering factors) f and f" for Sr Heavy atom
Hello All,
I have data collected at Wavelength: 1.2782 (For Sr Heavy atom) with
a resolution of 1.6 A. I was trying to run Crank in ccp4 for SAD
phasing and It asks me to fill the values of (scattering factors) f
and f" for the heavy atom.
Can anyone please help with this, how to calculate or where to find
these f and f" values for Sr heavy atoms?
Please let me If you need any information from my side.
Thank you in advance
--
Regards
Dr. Rohit Kumar Singh
Postdoctoral fellow
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