Rapid fitting of secondary structure to a map with find_helices_strands



  • find_helices_strands: Tom Terwilliger
  • PULCHRA: Piotr Rotkiewicz


find_helices_strands is a command line tool for finding helices and strands in a map and building an model of the parts of a structure that have regular secondary structure. It can be used for protein, RNA, and DNA. An option is to use a rapid chain-tracing algorithm to build CA of proteins, followed by reconstruction of a full model.

Running the program

The program is available in the Phenix GUI under "Model building". The only required input is an electron density map, such as the output of density modification. A sequence file is optional.


The default behavior is to search for protein helices and strands, but you may instead look for nucleic acid helices, or use the trace_chain method (describe below) to find C-alpha positions independently of secondary structure motifs. Using the default options without a sequence, the model will be a poly-alanine backbone; with the trace_chain method it will be a C-alpha trace, but you may optionally have PULCHRA (Rotkiewicz & Skolnick 2008) complete the backbone.

The program usually only requires a few minutes at most to run. Output will be to a new directory, with a single PDB file containing a partial model.

../images/find_helices_strands_output.png ../images/find_helices_strands_coot.png


How find_helices_strands finds helices and strands in maps:

find_helices_strands first identifies helical segments as rods of density at 5-8 A. Then it identifies helices at higher resolution keeping the overall locations of the helices fixed. Then it identifies the directions and CA positions of helices by noting the helical pattern of high-density points offset slightly along the helix axis from the main helical density (as used in "O" to identify helix direction). Finally model helices are fit to the density using the positions and orientations identified in the earlier steps. A similar procedure is used to identify strands. Then the helices and strands are combined into a single model.

How find_helices_strands finds RNA and DNA helices in maps:

find_helices_strands finds RNA and DNA helices differently than it finds helices in proteins. It uses a convolution search to find places in the asymmetric unit where an A-form RNA or B-form DNA helix can be placed. These are assembled into contiguous helical segments if possible. The resolution of this search is 4.5 A if you have resolution beyond 4.5 A, and the resolution of your data otherwise.

How trace_chain finds CA positions in maps:

The RESOLVE trace_chain algorithm places dummy atoms down the middle of all the tubes of density in a map, then it attempts to find sets of these atoms that may be CA atoms, where the atoms are spaced by 3.8 A and where there is strong density between each pair. This yields segments represented by CA atoms. Next PULCHRA (Rotkiewicz & Skolnick 2008) can optionally be used to reconstruct a full main-chain model. Finally RESOLVE is used to assemble all the resulting fragments into a model.

Using find_helices_strands to bootstrap phenix.autobuild

If you run phenix.autobuild at low resolution (3.5 A or lower) then your model may have strands built instead of helices. You can use find_helices_strands to help bootstrap autobuild model-building by providing the helical model from find_helices_strands to phenix.autobuild. Just run phenix.find_helices_strands with your best map map_coeffs.mtz. Then take the helical model pass it to phenix.autobuild with the keyword (in addition to your usual keywords for autobuild):


Then the AutoBuild wizard will treat your helical model just like one of the models that it builds, and merge it into the model as it is being assembled.

Command-line use

From the command-line you can type:

phenix.find_helices_strands map_coeffs.mtz quick=True

If you want a more thorough run, then skip the "quick=True" flag. If you want (or need) to specify the column names from your mtz file, you will need to tell find_helices_strands what FP and PHIB are, in this format:

phenix.find_helices_strands map_coeffs.mtz \

If you want to specify a sequence file, then in the last step find_helices_strands will try to align your sequence with the map and model:

phenix.find_helices_strands map_coeffs.mtz seq_file=seq.dat

If you want to use the trace_chain algorithm, then specify:

phenix.find_helices_strands map_coeffs.mtz seq_file=seq.dat trace_chain=True

Here is an example using data from the PHENIX examples library:

phenix.find_helices_strands $PHENIX/phenix_examples/p9-build/p9-resolve.mtz \
  labin="FP=FP PHIB=PHIM FOM=FOMM" trace_chain=True

That should build a model using sample data in a few seconds.

Specific limitations and problems


Fast procedure for reconstruction of full-atom protein models from reduced representations. P. Rotkiewicz, and J. Skolnick. J Comput Chem 29, 1460-5 (2008).

Rapid model building of alpha-helices in electron-density maps. T.C. Terwilliger. Acta Crystallogr D Biol Crystallogr 66, 268-75 (2010).

Rapid model building of beta-sheets in electron-density maps. T.C. Terwilliger. Acta Crystallogr D Biol Crystallogr 66, 276-84 (2010).

Rapid chain tracing of polypeptide backbones in electron-density maps. T.C. Terwilliger. Acta Crystallogr D Biol Crystallogr 66, 285-94 (2010).

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