363. Generating an image in PyMol

For some reason I needed to quickly generate a publication quality figure of a protein.

Deep View (SWiss PDB viewer) isn't available for linux anymore, and the old versions rely on 32 bit libs (which is increasingly a headache on debian). Rasmol is a classic, but I haven't used it properly since 1997 -- and all attempts at exporting png, jpg etc. failed on my debian wheezy box.

Jmol is awesome, and while I managed to make some pretty convincing figures I never quite got to where I wanted.

So I tried pymol

Pymol, like rasmol and jmol, has a visual interface which can be controlled via an integrated terminal. The learning curve is steep, but it's quick and easy to make figures once you've got the basics.

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Install pymol from the repos in debian:
sudo apt-get install pymol

(on Archlinux you can get it via AUR  -- you'll need to install python-pmw first)

Download 1SU4.pdb from here http://www.rcsb.org/pdb/explore.do?structureId=1su4

In the directory where your pdb file is, do

pymol 1SU4.pdb

select helices, chain A

Click on the A(ction) by (helices), select preset/publication.

 select calcium, (res 995-996)
 show spheres, calcium

 Note that 'helices' and 'calcium' are just handles or aliases that I made up.

 alter calcium, vdw=5
 show spheres, calcium

 color purple calcium
 bg_color white

 set antialias=1
 set sphere_mode=5

where sphere_mode 5 means shading.

 ray 1000,1000

 save 1SU4.png

And here's the final figure: