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Finding and analyzing NCS from heavy-atom sites or a model with find_ncs

Author(s)
Purpose
Usage
How find_ncs works:
Output files from find_ncs
What find_ncs needs:
Examples
Standard run of find_ncs:
Possible Problems
Specific limitations and problems:
Literature
Additional information
List of all find_ncs keywords

Author(s)

  • find_ncs: Tom Terwilliger
  • simple_ncs_from_pdb : Tom Terwilliger
  • Phil command interpreter: Ralf W. Grosse-Kunstleve
  • find_domain: Peter Zwart

Purpose

The find_ncs method identifies NCS in (a) the chains in a PDB file or (b) a set of heavy-atom sites, or (c) from the density in a map and writes out the NCS operators in forms suitable for phenix.refine, resolve, and the AutoSol and AutoBuild Wizards.

Usage

How find_ncs works:

The basic steps that the find_ncs carries out are:

  • (1) Decide whether to use simple_ncs_from_pdb (used if the input file contains chains from a PDB file) or RESOLVE NCS identification (used if the input file contains heavy-atom sites) or find_ncs_from_density (used if a map is supplied and sites are not found from either of the above)

  • (2) call either simple_ncs_from_pdb or RESOLVE or find_ncs_from_density to identify NCS

  • (3) Evaluate the NCS by calculating the correlation of NCS-related electron density based on the input map coefficients mtz file.

  • (4) Report the NCS operators and correlations

Output files from find_ncs

The output files that are produced are:

  • NCS operators written in format for phenix.refine
    find_ncs.ncs
    

  • NCS operators written in format for the PHENIX Wizards
    find_ncs.ncs_spec
    

What find_ncs needs:

find_ncs needs a file with map coefficients and optionally a second file containing NCS information.

The file with NCS information can be...

  • a PDB file with a model (find_ncs will call simple_ncs_from_pdb to extract NCS operators from the chains in your model)

  • a PDB file with heavy-atom sites (find_ncs will call RESOLVE to find NCS operators from your heavy-atom sites)

  • an NCS definitions file written by a PHENIX wizard (e.g., AutoSol_1.ncs_spec, produced by AutoSol)

  • a RESOLVE log file containing formatted NCS operators

The file with map coefficients can be any MTZ file with coefficients for a map. If find_ncs does not choose the correct columns automatically, then you can specify them with a command like:

 labin="labin FP=FP PHIB=PHIB FOM=FOM "

If you have no map coefficients yet (you just have some sites and want to get operators, for example), you can tell find_ncs to ignore the map with:

  ncs_parameters.force_ncs=True 
You still need to supply a map coefficients file (the map itself will be ignored though).

Examples

Standard run of find_ncs:

If you have just a map coefficients file you can say:

phenix.find_ncs mlt.mtz
and find_ncs will look for NCS-related density in mlt.mtz (see find_ncs_from_density for more details on how this works)

If you have a model and a map file, from the command-line you can type:

phenix.find_ncs anb.pdb mlt.mtz

This will produce the following output:

Getting column labels from mlt.mtz for input map file
FILE TYPE:  ccp4_mtz
All labels:  ['FP', 'SIGFP', 'PHIC', 'FOM']
Labin line will be:  labin FP=FP PHIB=PHIC FOM=FOM
To change it modify this: params.ncs.labin="labin FP=FP PHIB=PHIC FOM=FOM "

This is the map that will be used to evaluate NCS

Reading NCS information from:  anb.pdb
Copying  mlt.mtz  to  temp_dir/mlt.mtz
This PDB file contains 2  chains and  636  total residues
and  636  C-alpha or P atoms  and  4740  total atoms
NCS will be found using the chains in this PDB file
Chains in this PDB file:  ['M', 'Z']

Two chains were found in the file anb.pdb, chain M and chain Z

GROUPS BASED ON QUICK COMPARISON: []
Looking for invariant domains for ...: ['M', 'Z'] [[[2, 138], [193, 373]], [[2, 138], [193, 373]]]

Residues 2-138, 193-373, matched between the two chains

Copying  mlt.mtz  to  temp_dir/mlt.mtz
Copying  temp_dir/NCS_correlation.log  to  NCS_correlation.log
Log file for NCS correlation is in  NCS_correlation.log
List of refined NCS correlations:  [1.0, 0.80000000000000004]

There were two separate groups of residues that had different NCS relationships. Residues 193-373 of each chain were in one group, and residues 2-138 in each chain were in the other group.

The electron density map had a correlation between the two NCS-related chains of 1.0 for the first group, and 0.8 for the second

The NCS operators for each are listed.

GROUP 1
Summary of NCS group with 2 operators:
ID of chain/residue where these apply: [['M', 'Z'], [[[193, 373]], [[193, 373]]]]
RMSD (A) from chain M:  0.0  0.0
Number of residues matching chain M:[181, 181]
Source of NCS info: anb.pdb
Correlation of NCS: 1.0

OPERATOR 1
CENTER:   69.1058   -9.5443   59.4674

ROTA 1:    1.0000    0.0000    0.0000
ROTA 2:    0.0000    1.0000    0.0000
ROTA 3:    0.0000    0.0000    1.0000
TRANS:     0.0000    0.0000    0.0000

OPERATOR 2
CENTER:   37.5004  -37.0709  -62.5441

ROTA 1:    0.7751   -0.6211   -0.1162
ROTA 2:   -0.3607   -0.5859    0.7256
ROTA 3:   -0.5188   -0.5205   -0.6782
TRANS:     9.7485   27.6460   17.2076

GROUP 2
Summary of NCS group with 2 operators:
ID of chain/residue where these apply: [['M', 'Z'], [[[2, 138]], [[2, 138]]]]
RMSD (A) from chain M:  0.0  0.0
Number of residues matching chain M:[137, 137]
Source of NCS info: anb.pdb
Correlation of NCS: 0.8

OPERATOR 1
CENTER:   66.6943  -13.3128   21.6769

ROTA 1:    1.0000    0.0000    0.0000
ROTA 2:    0.0000    1.0000    0.0000
ROTA 3:    0.0000    0.0000    1.0000
TRANS:     0.0000    0.0000    0.0000

OPERATOR 2
CENTER:   39.0126  -53.7392  -13.4457

ROTA 1:    0.3702   -0.9275   -0.0516
ROTA 2:   -0.8933   -0.3402   -0.2938
ROTA 3:    0.2549    0.1548   -0.9545
TRANS:     1.7147   -0.6936    7.2172

Possible Problems

Specific limitations and problems:

  • None

Literature

Additional information

List of all find_ncs keywords

------------------------------------------------------------------------------- 
Legend: black bold - scope names
        black - parameter names
        red - parameter values
        blue - parameter help
        blue bold - scope help
        Parameter values:
          * means selected parameter (where multiple choices are available)
          False is No
          True is Yes
          None means not provided, not predefined, or left up to the program
          "%3d" is a Python style formatting descriptor
------------------------------------------------------------------------------- 
find_ncs
   input_files
      ncs_in_type= *None chains sites ncs_file Type of ncs information.
                   Choices are: chains: a PDB file with two or more chains
                   that have a consistent residue-numbering system. sites: a
                   PDB file or fractional-coordinate file with atomic
                   positions of heavy-atoms that show NCS ncs_file: an ncs
                   object file from PHENIX.
      ncs_in= None File with NCS information (PDB file with heavy-atom sites
              or with NCS-related chains) or NCS object
      mtz_in= None MTZ file with coefficients for a map that can be used to
              assess NCS. Required for finding NCS from heavy-atom sites
      labin= "" Labin line for MTZ file with map coefficients. This is
             optional if find_ncs can guess the correct coefficients for FP
             PHI and FOM. Otherwise specify: LABIN FP=myFP PHIB=myPHI
             FOM=myFOM where myFP is your column label for FP
   output_files
      params_out= find_ncs_params.eff Parameters file to rerun find_ncs
      ncs_out= find_ncs.ncs_spec Output file with NCS information
   crystal_info
      resolution= None high-resolution limit for map calculation
   directories
      temp_dir= "temp_dir" Temporary work directory
      output_dir= "" Output directory where files are to be written
   control
      verbose= True Verbose output
      debug= False Debugging output
      raise_sorry= False Raise sorry if problems
      dry_run= False Just read in and check parameter names
      require_nonzero= True Require non-zero values in data columns to
                       consider reading in.
   ncs_parameters
      ncs_restrict= 0 You can specify the number of NCS operators to look for
      force_ncs= False You can tell find_ncs to ignore the map. This is useful
                 if you only have FP but no phases yet...
      optimize_ncs= False You can tell find_ncs to optimize the NCS by making
                    as compact a molecule as possible.
      try_density_after_ha= True If search for NCS using ha sites does not
                            yield NCS correlation of at least target_ncs_cc or
                            the number of operators is less than
                            target_ncs_operators then try finding NCS directly
                            from density
      target_ncs_operators= None Number of expected NCS operators (used to
                            decide whether to try density search)
      ncs_copies_max= None Max number of allowed NCS operators in density
                      search
      target_ncs_cc= 0.80 Expected NCS correlation
      n_try_ncs= 3 Number of tries to find ncs from heavy-atom sites
      ncs_thorough= 8
      ha_ds_window= None Used to specify window of atom-atom lengths in
                    heavy-atom search. None uses defaults
      ha_window_max= 30 Used to specify max atom-atom length in heavy-atom
                     search. None uses defaults. Specify a longer distance to
                     look more thoroughly, a shorter distance to speed up the
                     process
      dist_cut_ncs= None Thoroughness for looking for heavy-atom sites
                    (high=more thorough)
      min_length= 10 minimum number of matching residues in a segment
find_ncs_from_density
   input_files
      mtz_in= None MTZ file with coefficients for a map
      labin= "" Labin line for MTZ file with map coefficients. This is
             optional if find_ncs_from_density can guess the correct
             coefficients for FP PHI and FOM. Otherwise specify: LABIN FP=myFP
             PHIB=myPHI FOM=myFOM where myFP is your column label for FP
      center_pdb_in= None Optional PDB file with list of centers of density to
                     be used as search model
      density_mtz_in= None MTZ file with coefficients for density around
                      center defined by first atom in center_pdb_in (required)
                      NOTE: Must be in space group p1 with identical cell to
                      mtz_in
      density_labin= "" Labin line for MTZ file density_mtz_in. This is
                     optional if find_ncs_from_density can guess the correct
                     coefficients for FP PHI and FOM. Otherwise specify: LABIN
                     FP=myFP PHIB=myPHI FOM=myFOM where myFP is your column
                     label for FP
   output_files
      centers_pdb_out= guess_molecular_centers.pdb Output PDB file with coords
                       of centers
      log= find_ncs_from_density.log Output log file
      ncs_spec_file= 'find_ncs_from_density.ncs_spec' NCS specification file
                     with all NCS information
      params_out= find_ncs_from_density_params.eff Parameters file to rerun
                  find_ncs_from_density
   directories
      temp_dir= "temp_dir" Temporary work directory
      output_dir= "" Output directory where files are to be written
   density_search
      density_radius= 10. Radius for density to be cut out and compared
      peak_separation= 15 Minimum distance between centers. Use about
                       1.5*density_radius
      density_peaks= 20 Number of NCS-related peaks of density to output
      delta_phi= 20 Angular spacing of search
      ncs_copies_max= None Maximum number of NCS copies to look for
      min_ratio_to_top_cc= 0.75 Peaks will be kept up to ncs_copies_max, or
                           min_ratio_to_top_cc * best cc, whichever comes
                           first
      minimum_ncs_cc= 0.40 Overall NCS CC at full resolution must be at least
                      this high
      dump_ncs_density= False You can dump 1 mtz file for each possible NCS
                        copy so that you can see if the NCS is real Each file
                        has the local map transformed to the orientation and
                        position of copy 1 so they should all superimpose
   find_centers
      smoothing_radius= 10. Radius for smoothing squared density to find
                        centers Choose a smaller value to get more center
                        guesses
      n_center_find= None Target number of centers to find Smoothing radius
                     will be varied from 2 to 2*smoothing_radius and the value
                     giving the number of peaks closest to n_center_find will
                     be used
      n_center_use= 1 Number of locations to consider as molecular centers in
                    density search
   crystal_info
      resolution= 4. High-resolution limit for map calculation It is useful to
                  cut the resolution at 3-5 A If you use higher resolution,
                  use a finer delta_phi
      solvent_fraction= 0.5 solvent fraction
   control
      verbose= True Verbose output
      debug= False Debugging output
      raise_sorry= False Raise sorry if problems
      dry_run= False Just read in and check parameter names
      resolve_command_list= None You can supply any resolve command here NOTE:
                            for command-line usage you need to enclose the
                            whole set of commands in double quotes (")
                            and each individual command in single quotes (')
                            like this: resolve_command_list="'no_build'
                            'b_overall 23' "