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Run-through example for helical structure using simulated data 8/06/2013
This is a demo to show the workflow of helical refinement.
Download file helical_mpi.tar and unpack it using the following command:
tar -xvf helical_mpi.tar
You need to copy the commands from run_through_example and paste them on your terminal to run them. For helical refinement, we only provide MPI version. Depending on your computational environment, you need to change the mpirun command.
To generate the script for 3D structure determination of helical filaments with helical symmetry based constraints (sxhelicon), use the following command:
- sxhelical_demo.py --generate_script --filename=runhelicon --seg_ny=180 --ptcl_dist=15 --fract=0.35
This will generate a script called runhelicon containing the commands for windowing a stack of 200 by 200 segments with a distance of 15 pixels between adjacent segments windowed from the same 2D projection of a helical filament, and where the y-dimension of the segment size used in refinement is 180 pixels, with 0.35 of the volume used for applying helical symmetry during the refinement process. For additiona details see sxhelicon
There are six files in this directory. The function of some of the files are explained below:
3MFP_1SU.tar.gz contains the pdb file for one unit of helical structure.
saved_pos.tar.gz contains the coordinate file of helix box. Based on its information, we can cut the filament from the micrograph and rotate the filament to a nearly vertical position. We provide this file to help you to run the demo faster by skipping the manual boxing step. However, you still need GUI enviroment to run the pre-processing steps.
answer.tar.gz cotains the result of our previous run. reuslt_a is the first run without considering the out-of-plane angle. result_b is the continuous run based on result_a but with out-of-plane angle. The logifle, parameter files and pixer file are stored in both folders.
To learn how to interactively mark filaments in micrographs and store the coordinates using sxhelixboxer.py, please watch the movie E2helixboxer.mov.
The preprocessing steps can be completed within ten minutes on a Mac workstation. The first run of helical refinement without out-of-plane angle may take half an hour on 3 or 4 CPUs. The second run that includes the out-of-plane tilt angle will take much longer time on 3 or 4 CPUs. tmp.hdf is the ideal volume generated from pdb file, but is much longer than the volume produced by our program. For comparison, you will need window and pad tmp.hdf to the same size with the volume generated by our program.
Author / Maintainer
Pawel Penczek, email: Pawel.A.Penczek@uth.tmc.edu