Hallo Sajid,
shelxe produces both .phs file. This can be displayed in coot as electron
density map. If you read in the .res file, it should show the 12 Se-sites.
They are good guiding points to start model building. They should also
help you judge whether your solution is at all usable and correct - near
the Se-sites there should be more features to represent the protein
backbone.
You may have done already: you should run shelxe twice, the second time
with all the options of the first run plus '-i'. This inverts the heavy
atom structure. The output files have '_i' appended to their file roots.
You should check both solutions!
Hope this helps, Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Fri, 9 May 2008, sajid akthar wrote:
Hi All
I have a data set of Se-Met crystal 3.65A resolution collected at Inflection and peak
wavelength. Also I have a data set at same resolution in native form. The protein size is
28000 dalton. I dont have any model for this protein. So I started to find the heavy atom
peak search to find out "Se" positions using Shelx programe. From ShelxD and E,
I got refined 12 Se sites with two molecules per AU. This prediction is consistent with
the expected number of Se incorporation per molecule.
Since I dont have any model for my protein, I am not able to go beyond this.
Though I'm trying to reproduce good diffracting crystals, they diffracts at
this level only. Some native crystals diffaracting upto 3.29A. But they are
twinned data set. So it is tough to process those data set.
Can I do phasing for the model with the present 12 sites. Please give me your
suggestions for this problem.
Thank you
Sajid
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