Content:
4E0E is a medium resolution protein structure determined through the JCSG initiative (see full annotation). It was originally processed with XDS, solved using SHELXD/autoSHARP and refined with BUSTER to a resolution of 2.9A.
The commands shown below should be run in a terminal, within an empty directory. It can be useful to have two terminals (or terminal tabs) open at the same time - with one being used to run the programs and the other to look at intermediate results (while jobs are still running).
First we need to download the images from here using either
wget -O GS13576A_4e0e.tz "ftp://view_diffraction:images@rhea.med.virginia.edu/jcsg/deposited/psi_biology/2012/GS13576A_4e0e.tz"
or
curl -o GS13576A_4e0e.tz "ftp://view_diffraction:images@rhea.med.virginia.edu/jcsg/deposited/psi_biology/2012/GS13576A_4e0e.tz"
(depending on which command is available). Then unpack them into a newly created subdirectory using
mkdir Images tar -xzvf GS13576A_4e0e.tz -C Images
Finally, we should fetch the sequence for this protein using e.g.
wget -O 4e0e.seq "http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=fastachain&compression=NO&structureId=4E0E&chainId=A"
or
curl -o 4e0e.seq "http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=fastachain&compression=NO&structureId=4E0E&chainId=A"
This is very easy and straightforward with
process -I Images -d autoPROC.01 | tee autoPROC.01.lis
A summary of processing steps can be seen in file autoPROC.01/summary.html - which can be loaded into your browser e.g. via
firefox `pwd`/autoPROC.01/summary.html
(remember to reload from time to time to see new content appended to the file while autoPROC is still running). For more help in interpreting the output see also the relevant autoPROC manual.
The results from autoPROC can be used directly in autoSHARP via
run_autoSHARP.sh -seq 4e0e.seq -ha Se \ -wvl 0.91837 hrem -sca 01/aimless_0.91837.sca \ -wvl 0.97903 infl -6 4 -sca 01/aimless_0.97903.sca \ -id autoSHARP.01 | tee autoSHARP.01.lis
The full output of this autoSHARP run can be seen by loading autoSHARP.01/LISTautoSHARP.html into your browser, e.g. via
firefox `pwd`/autoSHARP.01/LISTautoSHARP.html
In the end you should have a nearly complete model of about 660-690 built and sequenced residues.