Difference between revisions of "Keywords"

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m (link=RFACTOR: Change number to agree with code.)
 
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: Phassade, type of scatterers to find
 
: Phassade, type of scatterers to find
 
; FIND NUMBER <NUMBER>
 
; FIND NUMBER <NUMBER>
: Phassade, number of scatteres to find
+
: Phassade, number of scatterers to find
 
; FIND CLUSTER [ON|OFF]
 
; FIND CLUSTER [ON|OFF]
 
: Phassade, scatterer name is a cluster
 
: Phassade, scatterer name is a cluster
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; FIND PURGE CUTOFF <CUTOFF>
 
; FIND PURGE CUTOFF <CUTOFF>
 
: Phassade, purge selection method cutoff after all Phassade FFT
 
: Phassade, purge selection method cutoff after all Phassade FFT
 +
* Default: FIND SCATTERER SE
 +
* Default: FIND NUMBER 1
 +
* Default: FIND CLUSTER OFF (NB: cluster search not implemented yet)
 +
* Default: FIND PEAK SELECT PERCENT
 +
* Default: FIND PEAK CUTOFF 75
 +
* Default: FIND PURGE SELECT SIGMA
 +
* Default: FIND PURGE CUTOFF 3.
 
  setFIND_SCAT(str <ATOMTYPE>)
 
  setFIND_SCAT(str <ATOMTYPE>)
 
  setFIND_NUMB(int <NUMBER>)
 
  setFIND_NUMB(int <NUMBER>)
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; JOBS <NUM>
 
; JOBS <NUM>
 
: Number of processors to use in parallelized sections of code
 
: Number of processors to use in parallelized sections of code
* Default: JOBS 2
+
* Default: JOBS 4
 
  setJOBS(int <NUM>)
 
  setJOBS(int <NUM>)
  
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: This keyword is repeated for each known position and orientation of an ENSEMBLE MODLID. A B G are the Euler angles (z-y-z convention) and X Y Z are the translation elements, expressed either in orthogonal Angstroms (ORTH) or fractions of a cell edge (FRAC).  The input ensemble is transformed by a rotation around the origin of the coordinate system, followed by a translation. BFAC default to 0, MULT (for multiplicity) defaults to 1.
 
: This keyword is repeated for each known position and orientation of an ENSEMBLE MODLID. A B G are the Euler angles (z-y-z convention) and X Y Z are the translation elements, expressed either in orthogonal Angstroms (ORTH) or fractions of a cell edge (FRAC).  The input ensemble is transformed by a rotation around the origin of the coordinate system, followed by a translation. BFAC default to 0, MULT (for multiplicity) defaults to 1.
 
; SOLUTION ENSEMBLE <MODLID> VRMS DELTA <DELTA> RMSD <RMSD>
 
; SOLUTION ENSEMBLE <MODLID> VRMS DELTA <DELTA> RMSD <RMSD>
: Refined RMS variance terms for pdb files (or map) in ensemble MODLID. RMSD is the input RMSD of the job that produced the sol file, DELTA is the shift with respect to this RMSD. If given as part of a solution, these values overwrite the values used for input in the ENSEMBLE keyword (if refined).
+
: Refined RMS variance terms for pdb files (or map) in ensemble MODLID. RMSD is the input RMSD of the job that produced the sol file, DELTA is the shift with respect to this RMSD. If given as part of a solution, these values overwrite the values used for input in the ENSEMBLE keyword (if defined).
 
; SOLUTION ENSEMBLE <MODLID> CELL SCALE <SCALE>
 
; SOLUTION ENSEMBLE <MODLID> CELL SCALE <SCALE>
 
: Refined cell scale factor. Only applicable to ensembles that are maps
 
: Refined cell scale factor. Only applicable to ensembles that are maps
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==[[Image:User1.gif|link=]]SPACEGROUP==
 
==[[Image:User1.gif|link=]]SPACEGROUP==
 
; SPACEGROUP <SG>
 
; SPACEGROUP <SG>
 +
; SPACEGROUP HALL <SG>
 
: Space group may be altered from the one on the MTZ file to a space group in the same point group. The space group can be entered in one of three ways
 
: Space group may be altered from the one on the MTZ file to a space group in the same point group. The space group can be entered in one of three ways
 
#The Hermann-Mauguin symbol e.g. P212121 or P 21 21 21 (with or without spaces)
 
#The Hermann-Mauguin symbol e.g. P212121 or P 21 21 21 (with or without spaces)
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==[[Image:Output.gif|link=]]LLGMAPS==
 
==[[Image:Output.gif|link=]]LLGMAPS==
 
; LLGMAPS [ON|OFF]
 
; LLGMAPS [ON|OFF]
: Write log-likelihood gradient map coefficients to MTZ file
+
: Write log-likelihood gradient map coefficients to MTZ file. Since these show features that have not yet been modelled in the substructure, they tend to be rather featureless at the end of substructure completion. To see the initial map before any sites have been included, note that you will have to set LLGCOMPLETE COMPLETE OFF.
 
* Default: LLGMAPS OFF
 
* Default: LLGMAPS OFF
 
  setLLGM(bool <True|False>)
 
  setLLGM(bool <True|False>)
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==[[Image:User2.gif|link=]]LLGCOMPLETE==
 
==[[Image:User2.gif|link=]]LLGCOMPLETE==
 
; LLGCOMPLETE COMPLETE [ON|OFF]
 
; LLGCOMPLETE COMPLETE [ON|OFF]
: Toggle for structure completion by log-likelihood gradient maps
+
: Toggle for structure completion by log-likelihood gradient maps. Set to OFF with LLGMAPS ON to get an initial log-likelihood-gradient map before any of the anomalous signal has been accounted for.
 
; LLGCOMPLETE SCATTERER <TYPE>  
 
; LLGCOMPLETE SCATTERER <TYPE>  
 
: Atom/Cluster type(s) to be used for log-likelihood gradient completion. If more than one element is entered for log-likelihood gradient completion, the atom type that gives the highest Z-score for each peak is selected.  Type = "RX" is a purely real scatterer and type="AX" is purely anomalous scatterer
 
: Atom/Cluster type(s) to be used for log-likelihood gradient completion. If more than one element is entered for log-likelihood gradient completion, the atom type that gives the highest Z-score for each peak is selected.  Type = "RX" is a purely real scatterer and type="AX" is purely anomalous scatterer
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==[[Image:User2.gif|link=]]PACK==
 
==[[Image:User2.gif|link=]]PACK==
 
; PACK SELECT [ <sup>1</sup>PERCENT | <sup>2</sup>ALL ]
 
; PACK SELECT [ <sup>1</sup>PERCENT | <sup>2</sup>ALL ]
: <sup>1</sup>Allow up to the PERCENT of sampling points to clash, considering only pairwise clashes  
+
: <sup>1</sup>Allow up to the PERCENT of sampling points to clash, considering only pairwise clashes.
: <sup>2</sup>Allow all solutions (no packing test)
+
: <sup>2</sup>Allow all solutions (no packing test). <i>Only use this to force output of PDB file for inspection of clashes.</i>
 
; PACK CUTOFF <PERCENT>  
 
; PACK CUTOFF <PERCENT>  
 
: Limit on total number (or percent) of clashes  
 
: Limit on total number (or percent) of clashes  
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: Pack ensembles into a compact association (minimize distances between centres of mass for the addition of each component in a solution).
 
: Pack ensembles into a compact association (minimize distances between centres of mass for the addition of each component in a solution).
 
; PACK KEEP HIGH TFZ [ON|OFF]
 
; PACK KEEP HIGH TFZ [ON|OFF]
: Solutions with high tfz (see [[#ZSCORE | ZSCORE]]) but that fail to pack are retained in the solution list. Set to true if SEARCH PRUNE ON (see [[#SEARCH | SEARCH]])
+
: Solutions with high tfz (see [[#ZSCORE | ZSCORE]]) but that fail to pack are retained in the solution list. Set to true if SEARCH PRUNE ON (see [[#SEARCH | SEARCH]]).
 
* Default: PACK SELECT PERCENT
 
* Default: PACK SELECT PERCENT
 
* Default: PACK CUTOFF 10
 
* Default: PACK CUTOFF 10
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==[[Image:User2.gif|link=]]ROTATE==   
 
==[[Image:User2.gif|link=]]ROTATE==   
 
; ROTATE VOLUME FULL
 
; ROTATE VOLUME FULL
: Sample all unique angles  
+
: Sample all unique angles. The ROTATE command is only relevant when the brute-force rotation target has been selected (TARGET ROT BRUTE). There are probably no circumstances in which it is better to carry out a full brute-force rotation search instead of the default of a fast rotation search followed by rescoring with the full rotation likelihood target.
 
; ROTATE VOLUME AROUND EULER <A> <nowiki><B></nowiki> <C> RANGE <RANGE>  
 
; ROTATE VOLUME AROUND EULER <A> <nowiki><B></nowiki> <C> RANGE <RANGE>  
: Restrict the search to the region of +/- RANGE degrees around orientation given by EULER
+
: Restrict the search to the region of +/- RANGE degrees around orientation given by EULER. This is the typical use for the brute-force rotation function, to focus on orientations similar to those expected from the placement of another component such as a protein domain.
 
  setROTA_VOLU(string ["FULL"|"AROUND"|)  
 
  setROTA_VOLU(string ["FULL"|"AROUND"|)  
 
  setROTA_EULE(dvect3 <A B C>)  
 
  setROTA_EULE(dvect3 <A B C>)  
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==[[Image:User2.gif|link=]]TARGET==
 
==[[Image:User2.gif|link=]]TARGET==
 
; TARGET ROT [FAST | BRUTE]
 
; TARGET ROT [FAST | BRUTE]
: Target function for fast rotation searches (2). BRUTE searches all angles on a grid with the full rotation likelihood target. FAST uses a fast fft approximation to the likelihood target and only rescores the highest scoring of these rotations with the full rotation likelihood target.
+
: Target function for fast rotation searches (2). BRUTE searches angles on a grid over a range specified by the ROTATE command, with the full rotation likelihood target. FAST uses a fast fft approximation to the likelihood target and only rescores the highest scoring of these rotations with the full rotation likelihood target.
 
; TARGET TRA [FAST | BRUTE | PHASED]
 
; TARGET TRA [FAST | BRUTE | PHASED]
: Target function for fast translation searches (3). BRUTE searches all positions on a grid with the full translation likelihood target. FAST uses a fast fft approximation to the likelihood target and only rescores the highest scoring of these positions with the full translation likelihood target. PHASED selects the "phased translation function", for which a LABIN command should also be given, specifying FMAP, PHMAP and (optionally) FOM.
+
: Target function for translation searches (3). BRUTE searches positions on a grid over a range specified by the TRANSLATION command, with the full translation likelihood target. FAST uses a fast fft approximation to the likelihood target and only rescores the highest scoring of these positions with the full translation likelihood target. PHASED selects the "phased translation function", for which a LABIN command should also be given, specifying FMAP, PHMAP and (optionally) FOM.
 
* Default: TARGET ROT FAST
 
* Default: TARGET ROT FAST
 
* Default: TARGET TRA FAST
 
* Default: TARGET TRA FAST
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; TRANSLATION VOLUME [ <sup>1</sup>FULL | <sup>2</sup>REGION | <sup>3</sup>LINE | <sup>4</sup>AROUND ])
 
; TRANSLATION VOLUME [ <sup>1</sup>FULL | <sup>2</sup>REGION | <sup>3</sup>LINE | <sup>4</sup>AROUND ])
 
: Search volume for brute force translation function.
 
: Search volume for brute force translation function.
: <sup>1</sup> Cheshire cell or Primitive cell volume.  
+
: <sup>1</sup> Cheshire cell or Primitive cell volume. There are probably no circumstances where this is better than carrying out a full fast translation search.
 
: <sup>2</sup> Search region.
 
: <sup>2</sup> Search region.
 
: <sup>3</sup> Search along line.  
 
: <sup>3</sup> Search along line.  
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: Coordinates are given in orthogonal or fractional values.
 
: Coordinates are given in orthogonal or fractional values.
 
; TRANSLATION PACKING USE [ON | OFF]
 
; TRANSLATION PACKING USE [ON | OFF]
: Top translation function peak will be testes for packing.
+
: Top translation function peak will be tested for packing.
 
; TRANSLATION PACKING CUTOFF <PERC>
 
; TRANSLATION PACKING CUTOFF <PERC>
 
: Percent pairwise packing used for packing function test of top TF peak. Equivalent to PACK CUTOFF <PERC> for packing function.  
 
: Percent pairwise packing used for packing function test of top TF peak. Equivalent to PACK CUTOFF <PERC> for packing function.  
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  setTRAN_PACK_USE(bool)
 
  setTRAN_PACK_USE(bool)
 
  setTRAN_PACK_CUTO(float)
 
  setTRAN_PACK_CUTO(float)
 +
setTRAN_PACK_NUMB(float)
  
 
==[[Image:User2.gif|link=]]ZSCORE==   
 
==[[Image:User2.gif|link=]]ZSCORE==   
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=Expert Keywords=
 
=Expert Keywords=
 +
 +
==[[Image:Expert.gif|link=]]INFO==
 +
; INFO [ON|OFF]
 +
: Control reporting of diffraction information content
 +
* Default: INFO OFF
 +
setINFO(bool)
  
 
==[[Image:Expert.gif|link=]]MACANO==       
 
==[[Image:Expert.gif|link=]]MACANO==       
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; RFACTOR CUTOFF <VALUE>
 
; RFACTOR CUTOFF <VALUE>
 
: Rfactor in percent used as cutoff for deciding whether or not the R-factor indicates that MR is not necessary.
 
: Rfactor in percent used as cutoff for deciding whether or not the R-factor indicates that MR is not necessary.
* Default: RFACTOR USE ON CUTOFF 35
+
* Default: RFACTOR USE ON CUTOFF 40
 
  setRFAC_USE(bool)
 
  setRFAC_USE(bool)
 
  setRFAC_CUTO(float <PERCENT>)
 
  setRFAC_CUTO(float <PERCENT>)
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; OUTLIER PROB <PROB>
 
; OUTLIER PROB <PROB>
 
: Cutoff for rejection of low probablity outliers
 
: Cutoff for rejection of low probablity outliers
* Default: OUTLIER REJECT ON PROB 0.000001
+
; OUTLIER INFO <INFO>
 +
: Cutoff for ignoring reflections with low information content, measured in bits
 +
* Default: OUTLIER REJECT ON PROB 0.000001 INFO 0.01
 
  setOUTL_REJE(bool)  
 
  setOUTL_REJE(bool)  
 
  setOUTL_PROB(float <PROB>)
 
  setOUTL_PROB(float <PROB>)
 +
setOUTL_INFO(float <INFO>)
  
 
==[[Image:Developer.gif|link=]]PTGROUP==     
 
==[[Image:Developer.gif|link=]]PTGROUP==     

Latest revision as of 08:37, 24 June 2021

Phaser Executable

The Phaser executable runs in different modes, which perform Phaser's different functionalities. The mode is selected with the MODE keyword. The different modes and the keywords relevant to each mode are described in Modes.

Most keywords only refer to a single parameter, and if used multiple times, the parameter will take the last value input. However, some keywords are meaningful when entered multiple times. The order may or may not be important.


Python Interface

Phaser can be compiled as a python library. The mode is selected by calling the appropriate run-job. Input to the run-job is via input-objects, which are passed to the run-job. Setter function on the input objects are equivalent to the keywords for input to the phaser executable. The different modes and the keywords relevant to each mode are described in Modes. See Python Interface for details.

The python interface uses standard python and cctbx/scitbx variable types.

str          string
float        double precision floating point
Miller       cctbx::miller::index<int> 
dvect3       scitbx::vec3<float> 
dmat33       scitbx::mat3<float> 
type_array   scitbx::af::shared<type> arrays

Basic Keywords

User1.gifATOM

ATOM CRYSTAL <XTALID> PDB <FILENAME>
Definition of atom positions using a pdb file.
ATOM CRYSTAL <XTALID> HA <FILENAME>
Definition of atom positions using a ha file (from RANTAN, MLPHARE etc.).
ATOM CRYSTAL <XTALID> [ELEMENT|CLUSTER] <TYPE> [ORTH|FRAC] <X Y Z> OCC <OCC>
Minimal definition of atom position. B-factor defaults to isotropic and Wilson B-factor. Use <TYPE>=TX for Ta6Br12 cluster and <TYPE>=XX for all other clusters. Scattering for cluster is spherically averaged. Coordinates of cluster compounds other than Ta6Br12 must be entered with CLUSTER keyword. Ta6Br12 coordinates are in phaser code and do not need to be given with CLUSTER keyword.
ATOM CRYSTAL <XTALID> [ELEMENT|CLUSTER] <TYPE> [ORTH|FRAC] <X Y Z> OCC <OCC> [ ISOB <ISOB> | ANOU <HH KK LL HK HL KL> | USTAR <HH KK LL HK HL KL>] FIXX [ON|OFF] FIXO [ON|OFF] FIXB [ON|OFF] BSWAP [ON|OFF] LABEL <SITE_NAME>
Full definition of atom position including B-factor.
ATOM CHANGE BFACTOR WILSON [ON|OFF]
Reset all atomic B-factors to the Wilson B-factor.
ATOM CHANGE SCATTERER <SCATTERER>
Reset all atomic scatterers to element (or cluster) type.
setATOM_PDB(str <XTALID>,str <PDB FILENAME>)
setATOM_IOTBX(str <XTALID>,iotbx::pdb::hierarchy::root <iotbx object>)
setATOM_STR(str <XTALID>,str <pdb format string>)
setATOM_HA(str <XTALID>,str <FILENAME>)
addATOM(str <XTALID>,str <TYPE>,
  float <X>,float <Y>,float <Z>,float <OCC>)
addATOM_FULL(str <XTALID>,str <TYPE>,bool <ORTH>,
  dvect3 <X Y Z>,float <OCC>,bool <ISO>,float <ISOB>,
  bool <ANOU>,dmat6 <HH KK LL HK HL KL>,
  bool <FIXX>,bool <FIXO>,bool <FIXB>,bool <SWAPB>,
  str <SITE_NAME>)
setATOM_CHAN_BFAC_WILS(bool)
setATOM_CHAN_SCAT(bool)
setATOM_CHAN_SCAT_TYPE(str <TYPE>)

User1.gifCLUSTER

CLUSTER PDB <PDBFILE>
Sample coordinates for a cluster compound for experimental phasing. Clusters are specified with type XX. Ta6Br12 clusters do not need to have coordinates specified as the coordinates are in the phaser code. To use Ta6Br12 clusters, specify atomtypes/clusters as TX.
setCLUS_PDB(str <PDBFILE>)
addCLUS_PDB(str <ID>, str <PDBFILE>)

User1.gifCOMPOSITION

COMPOSITION BY [ 1AVERAGE| 2SOLVENT| 3ASU ]
Alternative ways of defining composition
1 AVERAGE solvent fraction for crystals (50%)
2 Composition entered by solvent content.
3 Explicit description of composition of ASU by sequence or molecular weight
2COMPOSITION PERCENTAGE <SOLVENT>
Specified SOLVENT content
3COMPOSITION PROTEIN [ MW <MW> |SEQUENCE <FILE> | NRES <NRES> | STR <STR> ] NUMBER <NUM>
Contribution to composition of the ASU. The number of copies NUM of molecular weight MW or SEQ given in fasta format (in a file FILE) or number of residues <NRES> or a sequence string (no spaces) of protein in the asymmetric unit.
3COMPOSITION NUCLEIC [ MW <MW> |SEQUENCE <FILE> | NRES <NRES> | STR <STR> ] NUMBER <NUM>
Contribution to composition of the ASU. The number of copies NUM of molecular weight MW or SEQ given in fasta format (in a file FILE) or number of residues <NRES> or a sequence string (no spaces) of nucleic acid in the asymmetric unit.
3COMPOSITION ATOM <TYPE> NUMBER <NUM>
Add NUM copies of an atom (usually a heavy atom) to the composition
  • Default: COMPOSITION BY ASU
setCOMP_BY(str ["AVERAGE" | "SOLVENT" | "ASU" ])
setCOMP_PERC(float <SOLVENT>)
addCOMP_PROT_MW_NUM(float <MW>,float <NUM>)
addCOMP_PROT_STR_NUM(str <SEQ>,float <NUM>)
addCOMP_PROT_NRES_NUM(float <NRES>,float <NUM>)
addCOMP_PROT_SEQ_NUM(str <FILE>,float <NUM>)
addCOMP_NUCL_MW_NUM(float <MW>,float <NUM>)
addCOMP_NUCL_STR_NUM(str <SEQ>,float <NUM>)
addCOMP_NUCL_NRES_NUM(float <NRES>,float <NUM>)
addCOMP_NUCL_SEQ_NUM(str <FILE>,float <NUM>)
addCOMP_ATOM(str <TYPE>,float <NUM>)

User1.gifCRYSTAL

CRYSTAL <XTALID> DATASET <WAVEID> LABIN Fpos =<F+> SIGFpos=<SIG+> Fneg=<F-> SIGFneg=<SIG->
Columns of MTZ file to read for this (anomalous) dataset
CRYSTAL <XTALID> DATASET <WAVEID> LABIN F =<F> SIGF=<SIGF>
Columns of MTZ file to read for this (non-anomalous) dataset. Used for LLG completion in SAD phasing when there is no anomalous signal (single atom MR protocol). Use LABIN for MR.
setCRYS_ANOM_LABI(str <F+>,str <SIGF+>,str <F->,str <SIGF->)  
setCRYS_MEAN_LABI(str <F>,str <SIGF>)

User1.gifENSEMBLE

ENSEMBLE <MODLID> [PDB|CIF] <PDBFILE> [RMS <RMS>1 | ID <ID>2 | CARD ON3] CHAIN "<CHAIN>"4 MODEL <NUM>5
The names of the PDB/CIF files used to build the ENSEMBLE, and either
1 The expected RMS deviation of the coordinates to the "real" structure
2 The percent sequence identity with the real sequence, which is converted to an RMS deviation.
3 The RMS deviation or sequence IDENTITY is parsed from special REMARK cards of the pdb file (e.g. "REMARK PHASER ENSEMBLE MODEL 1 ID 31.2") containing the superimposed models concatenated in the one file. This syntax enables simple automation of the use of ensembles. The pdb file can be non-standard because the atom list for the different models need not be the same.
4 CHAIN is selected from the pdb file.
5 MODEL number is selected from the pdb file.
ENSEMBLE <MODLID> HKLIN <MTZFILE> F=<F> PHI=<PHI> EXTENT <EX> <EY> <EZ> RMS <RMS> CENTRE <CX> <CY> <CZ> PROTEIN MW <PMW> NUCLEIC MW <NMW> CELL SCALE <SCALE>
An ENSEMBLE defined from a map (via an mtz file). The molecular weight of the object the map represents is required for scaling. The effective RMS coordinate error is needed to judge how the map accuracy falls off with resolution. For density obtained from an EM image reconstruction, a good first guess would be to take the resolution where the FSC curve drops below 0.5 and divide by 3. The extent (difference between maximum and minimum x,y,z coordinates of region containing model density) is needed to determine reasonable rotation steps, and the centre is needed to carry out a proper interpolation of the molecular transform. The extent and the centre are both given in Ångstroms. The cell scale factor defaults to 1 and can be refined (for example, if the map is from electron microscopy when the cell scale may be unknown to within a few percent).
ENSEMBLE <MODLID> ATOM <TYPE> RMS <RMS>
Define an ensemble as a single atom for single atom MR
ENSEMBLE <MODLID> HELIX <NUM>
Define an ensemble as a helix with NUM residues
ENSEMBLE <MODLID> HETATM [ON|OFF]
Use scattering from HETATM records in pdb file. See Coordinate Editing
ENSEMBLE <MODLID> DISABLE CHECK [ON|OFF]
Toggle to disable checking of deviation between models in an ensemble. Use with extreme caution. Results of computations are not guaranteed to be sensible.
ENSEMBLE <MODLID> ESTIMATOR [OEFFNER | OEFFNERHI | OEFFNERLO | CHOTHIALESK ]
Define the estimator function for converting ID to RMS
ENSEMBLE <MODLID> PTGRP [COVERAGE | IDENTITY | RMSD | TOLANG | TOLSPC | EULER | SYMM ]
Define the pointgroup parameters
ENSEMBLE <MODLID> BINS [MIN <N>| MAX <M>| WIDTH <W> ]
Define the Fcalc reflection binning parameters
ENSEMBLE <MODLID> TRACE [PDB|CIF] <PDBFILE>
Define the coordinates used for packing independent of the coordinates used for structure factor calculation
1 The expected RMS deviation of the coordinates to the "real" structure
2 The percent sequence identity with the real sequence, which is converted to an RMS deviation.
3 The RMS deviation or sequence IDENTITY is parsed from special REMARK cards of the pdb file
ENSEMBLE <MODLID> TRACE SAMPLING MIN <DIST>
Set the minimum distance for the sampling of packing grid
ENSEMBLE <MODLID> TRACE SAMPLING TARGET <NUM>
Set the target for the number of points to sample the smallest molecule to be packed
ENSEMBLE <MODLID> TRACE SAMPLING RANGE <NUM>
Target range (TARGET+/-RANGE) for search for hexgrid points in protein volume
ENSEMBLE <MODLID> TRACE SAMPLING USE [AUTO | ALL | CALPHA | HEXGRID ]
Sample trace coordinates using all atoms, C-alpha atoms, a hexagonal grid in the atomic volume or use an automatically determined choice
ENSEMBLE <MODLID> TRACE SAMPLING DISTANCE <DIST>
Set the distance for the sampling of the hexagonal grid explicitly and do not use TARGET to find default sampling distance
ENSEMBLE <MODLID> TRACE SAMPLING WANG <WANG>
Scale factor for the size of the Wang mask generated from an ensemble map
ENSEMBLE <MODLID> TRACE PDB <PDBFILE>
Use the given set of coordinates for packing rather than using the coordinates for structure factor calculation
  • Default: ENSEMBLE <MODLID> DISABLE CHECK OFF
  • Default: ENSEMBLE <MODLID> TRACE SAMPLING MIN 1.0
  • Default: ENSEMBLE <MODLID> TRACE SAMPLING TARGET 1000
  • Default: ENSEMBLE <MODLID> TRACE SAMPLING RANGE 100
addENSE_PDB_ID(str <MODLID>,str <FILE>,float <ID>) 
addENSE_PDB_RMS(str <MODLID>,str <FILE>,float <RMS>) 
setENSE_TRAC_SAMP_MIN(MODLID,float <MIN>)
setENSE_TRAC_SAMP_TARG(MODLID,int <TARGET>)
setENSE_TRAC_SAMP_RANG(MODLID,int <RANGE>)
setENSE_TRAC_SAMP_USE(MODLID,str)
setENSE_TRAC_SAMP_DIST(MODLID,float <DIST>)
setENSE_TRAC_SAMP_WANG(MODLID,float <WANG>)r <FILE>,float <RMS>)
addENSE_CARD(str <MODLID>,str <FILE>,bool)
addENSE_MAP(str <MODLID>,str <MTZFILE>,str <F>,str <PHI>,dvect3 <EX EY EZ>,
  float <RMS>,dvect3 <CX CY CZ>,float <PMW>,float <NMW>,float <CELL>)
setENSE_DISA_CHEC(bool)

User1.gifFIND

FIND SCATTERER <ATOMTYPE>
Phassade, type of scatterers to find
FIND NUMBER <NUMBER>
Phassade, number of scatterers to find
FIND CLUSTER [ON|OFF]
Phassade, scatterer name is a cluster
FIND PEAK SELECT [PERCENT | SIGMA]
Phassade, peak selection method from Phassade FFT
FIND PEAK CUTOFF <CUTOFF>
Phassade, peak selection method cutoff from Phassade FFT
FIND PURGE SELECT [PERCENT | SIGMA]
Phassade, purge selection method after all Phassade FFT
FIND PURGE CUTOFF <CUTOFF>
Phassade, purge selection method cutoff after all Phassade FFT
  • Default: FIND SCATTERER SE
  • Default: FIND NUMBER 1
  • Default: FIND CLUSTER OFF (NB: cluster search not implemented yet)
  • Default: FIND PEAK SELECT PERCENT
  • Default: FIND PEAK CUTOFF 75
  • Default: FIND PURGE SELECT SIGMA
  • Default: FIND PURGE CUTOFF 3.
setFIND_SCAT(str <ATOMTYPE>)
setFIND_NUMB(int <NUMBER>)
setFIND_NUMB(int <NUMBER>)
setFIND_CLUS(bool <CLUSTER>)
setFIND_PEAK_SELE(str <SELECT>)
setFIND_PEAK_CUTO(float <CUTOFF>)
setFIND_PURG_SELE(str <SELECT>)
setFIND_PURG_CUTO(float <CUTOFF>)

User1.gifHKLIN

HKLIN <FILENAME>
The mtz file containing the data
setHKLI(str <FILENAME>)

User1.gifJOBS

JOBS <NUM>
Number of processors to use in parallelized sections of code
  • Default: JOBS 4
setJOBS(int <NUM>)

User1.gifLABIN

LABIN F = <F> SIGF = <SIGF>
Columns in mtz file. F must be given. SIGF should be given but is optional
LABIN I = <I> SIGI = <SIGI>
Columns in mtz file. I must be given. SIGI should be given but is optional
LABIN FMAP = <PH> PHMAP = <PHMAP>
Columns in mtz file. FMAP/PHMAP are weighted coefficients for use in the Phased Translation Function.
LABIN FMAP = <PH> PHMAP = <PHMAP> FOM = <FOM>
Columns in mtz file. FMAP/PHMAP are unweighted coefficients for use in the Phased Translation Function and FOM the figure of merit for weighting
setLABI_F_SIGF(str <F>,str <SIGF>)
setLABI_I_SIGI(str <I>,str <SIGI>)
setLABI_PTF(str <FMAP>,str <PHMAP>,str <FOM>)
Data should be input to python run-jobs using one data_refl parameter
This is extracted from the ResultMR_DAT object after a call to runMR_DAT
setREFL_DATA(data_ref)
Example:
  i = InputMR_DAT()
  i.setHKLI("*.mtz")
  i.setLABI_F_SIGF("F","SIGF")
  r = runMR_DAT(i)
  if r.Success():
    i = InputMR_LLG()
    i.setSPAC_HALL(r.getSpaceGroupHall())
    i.setCELL6(r.getUnitCell())
    i.setREFL_DATA(r.getDATA())
 See also:  Python Example Scripts
Alternatively, reflection arrays can be set using cctbx::af::shared<double>
setREFL_F_SIGF(float_array <F>,float_array <SIGF>)
setREFL_I_SIGI(float_array <I>,float_array <SIGI>)
setREFL_PTF(float_array <FMAP>,float_array <PHMAP>,float_array <FOM>)

User1.gifMODE

MODE [ ANO | CCA | SCEDS | NMAXYZ | NCS | MR_ELLG | MR_AUTO | MR_GYRE | MR_ATOM | MR_ROT | MR_TRA | MR_RNP | | MR_OCC | MR_PAK | EP_AUTO | EP_SAD]
The mode of operation of Phaser. The different modes are described in a separate page on Keyword Modes
ResultANO    r = runANO(InputANO)
ResultCCA    r = runCCA(InputCCA)
ResultNMA    r = runSCEDS(InputNMA)
ResultNMA    r = runNMAXYZ(InputNMA)
ResultNCS    r = runNCS(InputNCS)
ResultELLG   r = runMR_ELLG(InputMR_ELLG)
ResultMR     r = runMR_AUTO(InputMR_AUTO)
ResultEP     r = runMR_ATOM(InputMR_ATOM)
ResulrMR_RF  r = runMR_FRF(InputMR_FRF)
ResultMR_TF  r = runMR_FTF(InputMR_FTF)
ResultMR     r = runMR_RNP(InputMR_RNP)
ResultGYRE   r = runMR_GYRE(InputMR_RNP)
ResultMR     r = runMR_OCC(InputMR_OCC)
ResultMR     r = runMR_PAK(InputMR_PAK)
ResultEP     r = runEP_AUTO(InputEP_AUTO)
ResultEP_SAD r = runEP_SAD(InputEP_SAD)

User1.gifPARTIAL

PARTIAL PDB <PDBFILE> [RMSIDENTITY] <RMS_ID>
The partial structure for MR-SAD substructure completion. Note that this must already be correctly placed, as the experimental phasing module will not carry out molecular replacement.
PARTIAL HKLIN <MTZFILE> [RMS|IDENTITY] <RMS_ID>
The partial electron density for MR-SAD substructure completion.
PARTIAL LABIN FC=<FC> PHIC=<PHIC>
Column labels for partial electron density for MR-SAD substructure completion.
setPART_PDB(str <PDBFILE>)
setPART_HKLI(str <MTZFILE>) 
setPART_LABI_FC(str <FC>)
setPART_LABI_PHIC(str <PHIC>)  
setPART_VARI(str ["ID"|"RMS"])
setPART_DEVI(float <RMS_ID>)

User1.gifSEARCH

SEARCH ENSEMBLE <MODLID> {OR ENSEMBLE <MODLID>}… NUMBER <NUM>*
The ENSEMBLE to be searched for in a rotation search or an automatic search. When multiple ensembles are given using the OR keyword, the search is performed for each ENSEMBLE in turn. When the keyword is entered multiple times, each SEARCH keyword refers to a new component of the structure. If the component is present multiple times the sub-keyword NUMber can be used (rather than entering the same SEARCH keyword NUMber times).
*For automatic determination of search number use NUMBER 0. If the composition is entered, the maximum number will be that defined by the composition, otherwise the maximum number will fill the asymmetric unit to a minimum solvent content of 20%. Searches for new components will continue until the TFZ score is above 8, and terminate if the TFZ score drops below 8 before the placement of the maximum number of components.
SEARCH METHOD [FULL|FAST]
Search using the full search or fast search algorithms.
SEARCH ORDER AUTO [ON|OFF]
Search in the "best" order as estimated using estimated rms deviation and completeness of models.
SEARCH PRUNE [ON|OFF]
For high TFZ solutions that fail the packing test, carry out a sliding-window occupancy refinement and prune residues that refine to low occupancy, in an effort to resolve packing clashes. If this flag is set to true, the flag for keeping high tfz score solutions (see PACK) that don't pack is also set to true (PACK KEEP HIGH TFZ ON).
SEARCH AMALGAMATE USE [ON|OFF]
For multiple high TFZ solutions, enable amalgamation into a single solution
SEARCH BFACTOR <BFAC>
B-factor applied to search molecule (or atom).
SEARCH OFACTOR <OFAC>
Occupancy factor applied to search molecule (or atom).
  • Default: SEARCH METHOD FAST
  • Default: SEARCH ORDER AUTO ON
  • Default: SEARCH PRUNE ON
  • Default: SEARCH AMALGAMATE USE ON
  • Default: SEARCH BFACTOR 0
  • Default: SEARCH OFACTOR 1
addSEAR_ENSE_NUM(str <MODLID>,int <NUM>) 
addSEAR_ENSE_OR_ENSE_NUM(string_array <MODLIDS>,int <NUM>) 
setSEAR_METH(str [ "FULL" | "FAST" ])
setSEAR_ORDE_AUTO(bool)
setSEAR_PRUN(bool <PRUNE>)
setSEAR_AMAL_USE(bool <AMAL>)
setSEAR_BFAC(float <BFAC>)
setSEAR_OFAC(float <OFAC>)

User1.gifSGALTERNATIVE

SGALTERNATIVE SELECT [1ALL| 2HAND| 3LIST| 4NONE]
Selection of alternative space groups to test in translation functions i.e. those that are in same laue group as that given in SPACEGROUP
1 Test all possible space groups,
2 Test the given space group and its enantiomorph.
3 Test the space groups listed with SGALTERNATIVE TEST <SG>.
4 Do not test alternative space groups.
SGALTERNATIVE TEST <SG>
Alternative space groups to test. Multiple test space groups can be entered.
  • Default: SGALTERNATIVE SELECT HAND
setSGAL_SELE(str [ "ALL" | "HAND" | "LIST" | "NONE" ]) 
addSGAL_TEST(str <SG>)

User1.gifSOLUTION

SOLUTION SET <ANNOTATION>
Start new set of solutions
SOLUTION TEMPLATE <ANNOTATION>
Specifies a template solution against which other solutions in this run will be compared. Given in place of SOLUTION SET. Template rotation and translations given by subsequent SOLUTION 6DIM cards as per SOLUTION SETS.
SOLUTION 6DIM ENSEMBLE <MODLID> EULER <A> <B> <C> [ORTH|FRAC] <X> <Y> <Z> FIXR [ON|OFF] FIXT [ON|OFF] FIXB [ON|OFF] BFAC <BFAC> MULT <MULT>
This keyword is repeated for each known position and orientation of an ENSEMBLE MODLID. A B G are the Euler angles (z-y-z convention) and X Y Z are the translation elements, expressed either in orthogonal Angstroms (ORTH) or fractions of a cell edge (FRAC). The input ensemble is transformed by a rotation around the origin of the coordinate system, followed by a translation. BFAC default to 0, MULT (for multiplicity) defaults to 1.
SOLUTION ENSEMBLE <MODLID> VRMS DELTA <DELTA> RMSD <RMSD>
Refined RMS variance terms for pdb files (or map) in ensemble MODLID. RMSD is the input RMSD of the job that produced the sol file, DELTA is the shift with respect to this RMSD. If given as part of a solution, these values overwrite the values used for input in the ENSEMBLE keyword (if defined).
SOLUTION ENSEMBLE <MODLID> CELL SCALE <SCALE>
Refined cell scale factor. Only applicable to ensembles that are maps
SOLUTION TRIAL ENSEMBLE <MODLID> EULER <A> <B> <C> RF <RF> RFZ <RFZ>
Rotation List for translation function
SOLUTION ORIGIN ENSEMBLE <MODLID>
Create solution for ensemble MODLID at the origin
SOLUTION SPACEGROUP <SG>
Space Group of the solution (if alternative spacegroups searched)
SOLUTION RESOLUTION <HIRES>
High resolution limit of data used to find/refine this solution
SOLUTION PACKS <PACKS>
Flag for whether solution has been retained despite failing packing test, due to having high TFZ
setSOLU(mr_solution <SOL>) 
addSOLU_SET(str <ANNOTATION>) 
addSOLU_TEMPLATE(str <ANNOTATION>) 
addSOLU_6DIM_ENSE(str <MODLID>,dvect3 <A B C>,bool <FRAC>,dvect3 <X Y Z>,
  float <BFAC>,bool <FIXR>,bool <FIXT>,bool <FIXB>,int <MULT>, 1.0) 
addSOLU_ENSE_DRMS(str <MODLID>, float <DRMS>) 
addSOLU_ENSE_CELL(str <MODLID>, float <SCALE>)
addSOLU_TRIAL_ENSE(string <MODLID>,dvect3 <A B C>,float <RF>, float <RFZ>)
addSOLU_ORIG_ENSE(string <MODLID>)
setSOLU_SPAC(str <SG>)
setSOLU_RESO(float <HIRES>)
setSOLU_PACK(bool <PACKS>)

User1.gifSPACEGROUP

SPACEGROUP <SG>
SPACEGROUP HALL <SG>
Space group may be altered from the one on the MTZ file to a space group in the same point group. The space group can be entered in one of three ways
  1. The Hermann-Mauguin symbol e.g. P212121 or P 21 21 21 (with or without spaces)
  2. The international tables number, which gives standard setting e.g. 19
  3. The Hall symbols e.g. P 2ac 2ab
The space group can also be a subgroup of the merged space group. For example, P1 is always allowed. The reflections will be expanded to the symmetry of the given subgroup. This is only a valid approach when the true symmetry is the symmetry of the subgroup and perfect twinning causes the data to merge "perfectly" in the higher symmetry.
A list of the allowed space groups in the same point group as the given space group (or space group read from MTZ file) and allowed subgroups of these is given in the Cell Content Analysis logfile.
  • Default: Read from MTZ file
setSPAC_NUM(int <NUM>)
setSPAC_NAME(string <HM>)
setSPAC_HALL(string <HALL>)

User1.gifWAVELENGTH

WAVELENGTH <LAMBDA>
The wavelengh at which the SAD dataset was collected
setWAVE(float <LAMBDA>)



Output Control Keywords

Output.pngDEBUG

DEBUG [ON|OFF]
Extra verbose output for debugging
  • Default: DEBUG OFF
setDEBU(bool) 

Output.pngEIGEN

EIGEN WRITE [ON|OFF]
EIGEN READ <EIGENFILE>
Read or write a file containing the eigenvectors and eigenvalues. If reading, the eigenvalues and eigenvectors of the Hessian are read from the file generated by a previous run, rather than calculated. This option must be used with the job that generated the eigenfile and the job reading the eigenfile must have identical input for the ENM parameters. Use WRITE to control whether or not the eigenfile is written when not using the READ mode.
  • Default: EIGEN WRITE ON
setEIGE_WRIT(bool)
setEIGE_READ(str <EIGENFILE>)

Output.pngHKLOUT

HKLOUT [ON|OFF]
Flags for output of an mtz file containing the phasing information
  • Default: HKLOUT ON
setHKLO(bool) 

Output.pngKEYWORDS

KEYWORDS [ON|OFF]
Write output Phaser .sol file (.rlist file for rotation function)
  • Default: KEYWORDS ON
setKEYW(bool)

Output.gifLLGMAPS

LLGMAPS [ON|OFF]
Write log-likelihood gradient map coefficients to MTZ file. Since these show features that have not yet been modelled in the substructure, they tend to be rather featureless at the end of substructure completion. To see the initial map before any sites have been included, note that you will have to set LLGCOMPLETE COMPLETE OFF.
  • Default: LLGMAPS OFF
setLLGM(bool <True|False>)

Output.pngMUTE

MUTE [ON|OFF]
Toggle for running in silent/mute mode, where no logfile is written to standard output.
  • Default: MUTE OFF
setMUTE(bool) 

Output.pngKILL

KILL TIME [MINS]
Kill Phaser after MINS minutes of CPU have elapsed, provided parallel section is complete
KILL FILE [FILENAME]
Kill Phaser if file FILENAME is present, provided parallel section is complete
  • Default: KILL TIME 0 Phaser runs to completion
  • Detaulf: KILL FILE "" Phaser runs to completion
setKILL_TIME(float) 
setKILL_FILE(string)

Output.pngOUTPUT

OUTPUT LEVEL [SILENT|CONCISE|SUMMARY|LOGFILE|VERBOSE|DEBUG]
Output level for logfile
OUTPUT LEVEL [0|1|2|3|4|5]
Output level for logfile (equivalent to keyword level setting)
  • Default: OUTPUT LEVEL LOGFILE
setOUTP_LEVE(string)
setOUTP(enum)

Output.pngTITLE

TITLE <TITLE>
Title for job
  • Default: TITLE [no title given]
setTITL(str <TITLE>)

Output.pngTOPFILES

TOPFILES <NUM>
Number of top pdbfiles or mtzfiles to write to output.
  • Default: TOPFILES 1
setTOPF(int <NUM>) 

Output.pngROOT

ROOT <FILEROOT>
Root filename for output files (e.g. FILEROOT.log)
  • Default: ROOT PHASER
setROOT(string <FILEROOT>)

Output.pngVERBOSE

VERBOSE [ON|OFF]
Toggle to send verbose output to log file.
  • Default: VERBOSE OFF
setVERB(bool) 

Output.pngXYZOUT

XYZOUT [ON|OFF] ENSEMBLE [ON|OFF]1 PACKING [ON|OFF]2
Toggle for output coordinate files.
1 If the optional ENSEMBLE keyword is ON, then each placed ensemble is written to its own pdb file. The files are named FILEROOT.#.#.pdb with the first # being the solution number and the second # being the number of the placed ensemble (representing a SOLU 6DIM entry in the .sol file).
2 If the optional PACKING keyword is ON, then the hexagonal grid used for the packing analysis is output to its own pdb file FILEROOT.pak.pdb
  • Default: XYZOUT OFF (Rotation functions)
  • Default: XYZOUT ON ENSEMBLE OFF (all other relevant modes)
  • Default: XYZOUT ON PACKING OFF (all other relevant modes)
setXYZO(bool) 
setXYZO_ENSE(bool)
setXYZO_PACK(bool)



Advanced Keywords

User2.gifELLG

(explained here)

ELLG TARGET <TARGET>
Target value for expected LLG for determining resolution limits and search order
  • Default: ELLG TARGET 225
setELLG_TARG(float <TARGET>)

User2.gifFORMFACTORS

FORMFACTORS [XRAY | ELECTRON | NEUTRON]
Use scattering factors from x-ray, electron or neutrons
  • Default: FORMFACTORS XRAY
setFORM(string XRAY)

User2.gifHAND

HAND [ 1ON| 2OFF| 3BOTH]
Hand of heavy atoms for experimental phasing
1Phase using the other hand of heavy atoms
2Phase using given hand of heavy atoms
3Phase using both hands of heavy atoms
  • Default: HAND BOTH
setHAND(str [ "OFF" | "ON" | "BOTH" ])

User2.gifLLGCOMPLETE

LLGCOMPLETE COMPLETE [ON|OFF]
Toggle for structure completion by log-likelihood gradient maps. Set to OFF with LLGMAPS ON to get an initial log-likelihood-gradient map before any of the anomalous signal has been accounted for.
LLGCOMPLETE SCATTERER <TYPE>
Atom/Cluster type(s) to be used for log-likelihood gradient completion. If more than one element is entered for log-likelihood gradient completion, the atom type that gives the highest Z-score for each peak is selected. Type = "RX" is a purely real scatterer and type="AX" is purely anomalous scatterer
LLGCOMPLETE REAL ON
Use a purely real scatterer for log-likelihood gradient completion (equivalent to LLGCOMPLETE SCATTERER RX)
LLGCOMPLETE ANOMALOUS ON
Use a purely anomalous scatterer for log-likelihood gradient completion (equivalent to LLGCOMPLETE SCATTERER AX)
LLGCOMPLETE CLASH <CLASH>
Minimum distance between atoms in log-likelihood gradient maps and also the distance used for determining anisotropy of atoms (default determined by resolution, flagged by CLASH=0)
LLGCOMPLETE SIGMA <Z>
Z-score (sigma) for accepting peaks as new atoms in log-likelihood gradient maps
LLGCOMPLETE NCYC <NMAX>
Maximum number of cycles of log-likelihood gradient structure completion. By default, NMAX is 50, but this limit should never be reached, because all features in the log-likelihood gradient maps should be assigned well before 50 cycles are finished. This keyword should be used to reduce the number of cycles to 1 or 2.
LLGCOMPLETE METHOD [IMAGINARY|ATOMTYPE]
Pick peaks from the imaginary map only or from all the completion atomtype maps.
  • Default: LLGCOMPLETE COMPLETE OFF
  • Default: LLGCOMPLETE CLASH 0
  • Default: LLGCOMPLETE SIGMA 6
  • Default: LLGComplete NCYC 50
  • Default: LLGComplete METHOD ATOMTYPE
setLLGC_COMP(bool <True|False>) 
setLLGC_CLAS(float <CLASH>) 
setLLGC_SIGM(float <Z>)  
setLLGC_NCYC(int <NMAX>)
setLLGC_METH(str ["IMAGINARY"|"ATOMTYPE"])

User2.gifNMA

NMA MODE <M1> {MODE <M2>…}
The MODE keyword gives the mode along which to perturb the structure. If multiple modes are entered, the structure is perturbed along all the modes AND combinations of the modes given. There is no limit on the number of modes that can be entered, but the number of pdb files explodes combinatorially. The first 6 modes are the pure rotation and translation modes and do not lead to perturbation of the structure. If the number M is less than 7 then M is interpreted as the first M modes starting at 7, so for example, MODE 5 would give modes 7 8 9 10 11.
NMA COMBINATION <NMAX>
Controls how many modes are present in any combination.
  • Default: NMA MODE 5
  • Default: NMA COMBINATION 2
addNMA_MODE(int <MODE>) 
setNMA_COMB(int <NMAX>)

User2.gifPACK

PACK SELECT [ 1PERCENT | 2ALL ]
1Allow up to the PERCENT of sampling points to clash, considering only pairwise clashes.
2Allow all solutions (no packing test). Only use this to force output of PDB file for inspection of clashes.
PACK CUTOFF <PERCENT>
Limit on total number (or percent) of clashes
PACK QUICK [ON|OFF]
Packing check stops when ALLOWED_CLASHES or MAX_CLASHES is reached. However, all clashes are found when the solution has a high Z-score (see ZSCORE).
PACK COMPACT [ON|OFF]
Pack ensembles into a compact association (minimize distances between centres of mass for the addition of each component in a solution).
PACK KEEP HIGH TFZ [ON|OFF]
Solutions with high tfz (see ZSCORE) but that fail to pack are retained in the solution list. Set to true if SEARCH PRUNE ON (see SEARCH).
  • Default: PACK SELECT PERCENT
  • Default: PACK CUTOFF 10
  • Default: PACK COMPACT ON
  • Default: PACK QUICK ON
  • Default: PACK KEEP HIGH TFZ OFF
  • Default: PACK CONSERVATION DISTANCE 1,5
setPACK_SELE(str ["PERCENT"|"ALL"]) 
setPACK_CUTO(float <ALLOWED_CLASHES>)
setPACK_QUIC(bool)
setPACK_KEEP_HIGH_TFZ(bool)
setPACK_COMP(bool)

User2.gifPEAKS

PEAKS TRA SELECT [ 1PERCENT | 2SIGMA | 3NUMBER | 4ALL]
PEAKS ROT SELECT [ 1PERCENT | 2SIGMA | 3NUMBER | 4ALL]
Peaks for individual rotation functions (ROT) or individual translation functions (TRA) satisfying selection criteria are saved. To be used for subsequent steps, peaks must also satisfy the overall PURGE selection criteria, so it will usually be appropriate to set only the PURGE criteria (which over-ride the defaults for the PEAKS criteria if not explicitly set). See How to Select Peaks
1 Select peaks by taking all peaks over CUTOFF percent of the difference between the top peak and the mean value.
2 Select peaks by taking all peaks with a Z-score greater than CUTOFF.
3 Select peaks by taking top CUTOFF.
4 Select all peaks.
PEAKS ROT CUTOFF <CUTOFF>
PEAKS TRA CUTOFF <CUTOFF>
Cutoff value for the rotation function (ROT) or translation function (TRA) peak selection criteria.
If selection is by percent and PURGE PERCENT is changed from the default, then the PEAKS percent value is set to the lower PURGE percent value.
PEAKS ROT CLUSTER [ON|OFF]
PEAKS TRA CLUSTER [ON|OFF]
Toggle selects clustered or unclustered peaks for rotation function (ROT) or translation function (TRA).
PEAKS ROT DOWN [PERCENT]
SEARCH METHOD FAST only. Percentage to reduce rotation function cutoff if there is no TFZ over the zscore cutoff that determines a true solution (see ZSCORE) in first search.
  • Default: PEAKS ROT SELECT PERCENT
  • Default: PEAKS TRA SELECT PERCENT
  • Default: PEAKS ROT CUTOFF 75
  • Default: PEAKS TRA CUTOFF 75
  • Default: PEAKS ROT CLUSTER ON
  • Default: PEAKS TRA CLUSTER ON
setPEAK_ROTA_SELE(str ["SIGMA"|"PERCENT"|"NUMBER"|"ALL"]) 
setPEAK_TRAN_SELE(str ["SIGMA"|"PERCENT"|"NUMBER"|"ALL"])
setPEAK_ROTA_CUTO(float <CUTOFF>)
setPEAK_TRAN_CUTO(float <CUTOFF>) 
setPEAK_ROTA_CLUS(bool <CLUSTER>) 
setPEAK_TRAN_CLUS(bool <CLUSTER>)
setPEAK_ROTA_DOWN(float <PERCENT>)

User2.gifPERMUTATIONS

PERMUTATIONS [ON|OFF]
Only relevant to SEARCH METHOD FULL. Toggle for whether the order of the search set is to be permuted.
  • Default: PERMUTATIONS OFF
setPERM(bool <PERMUTATIONS>)

User2.gifPERTURB

PERTURB RMS STEP <RMS>
Increment in rms Ångstroms between pdb files to be written.
PERTURB RMS MAX <MAXRMS>
The structure will be perturbed along each mode until the MAXRMS deviation has been reached.
PERTURB RMS DIRECTION [FORWARD|BACKWARD|TOFRO]
The structure is perturbed either forwards or backwards or to-and-fro (FORWARD|BACKWARD|TOFRO) along the eigenvectors of the modes specified.
PERTURB INCREMENT [RMS| DQ]
Perturb the structure by rms devitations along the modes, or by set dq increments
PERTURB DQ <DQ1> {DQ <DQ2>…}
Alternatively, the DQ factors (as used by the Elnemo server (K. Suhre & Y-H. Sanejouand, NAR 2004 vol 32) ) by which to perturb the atoms along the eigenvectors can be entered directly.
  • Default: PERTURB INCREMENT RMS
  • Default: PERTURB RMS STEP 0.2
  • Default: PERTURB RMS MAXRMS 0.3
  • Default: PERTURB RMS DIRECTION TOFRO
setPERT_INCR(str [ "RMS" | "DQ" ])
setPERT_RMS_MAXI(float <MAX>)
setPERT_RMS_DIRE(str [ "FORWARDS" | "BACKWARDS" | "TOFRO" ]) 
addPERT_DQ(float <DQ>)

User2.gifPURGE

PURGE ROT ENABLE [ON|OFF]1
PURGE ROT PERCENT <PERC>2
PURGE ROT NUMBER <NUM>3
Purging criteria for rotation function (RF), where PERCENT and NUMBER are alternative selection criteria (OR criteria)
1 Toggle for whether to purge the solution list from the RF according to the top solution found. If there are a number of RF searches with different partial solution backgrounds, the PURGE is applied to the total list of peaks. If there is one clearly significant RF solution from one of the backgrounds it acts to purge all the less significant solutions. If there is only one RF (a single partial solution background) the PURGE gives no additional selection over and above the PEAKS command.
2 Selection by percent. PERC is percentage of the top peak, where the value of the top peak is defined as 100% and the value of the mean is defined as 0%. Note that this criterion is applied subsequent to any selection criteria applied through the PEAKS command. If the PEAKS selection is by percent, then the percent cutoff given in the PURGE command over-rides that for PEAKS, so as to rationalize results in the case of only a single RF (single partial solution background.)
3 NUM is the number of solutions to retain in purging. If NUMBER is given (non-zero) it overrides the PERCENT option. NUMBER given as zero is the flag for not applying this criterion.
PURGE TRA ENABLE [ON|OFF]
PURGE TRA PERCENT <PERC>
PURGE TRA NUMBER <NUM>
As above, but for translation function
PURGE RNP ENABLE [ON|OFF]
PURGE RNP PERCENT <PERC>
PURGE RNP NUMBER <NUM>
As above but for refinement, but with the important distinction that PERCENT and NUMBER are concurrent selection criteria (AND criteria)
  • Default: PURGE ROT ENABLE ON
  • Default: PURGE ROT PERC 75
  • Default: PURGE ROT NUM 0
  • Default: PURGE TRA ENABLE ON
  • Default: PURGE TRA PERC 75
  • Default: PURGE TRA NUM 0
  • Default: PURGE RNP ENABLE ON
  • Default: PURGE RNP PERC 75
  • Default: PURGE RNP NUM 0
setPURG_ROTA_ENAB(bool <ENABLE>)
setPURG_TRAN_ENAB(bool <ENABLE>) 
setPURG_RNP_ENAB(bool <ENABLE>)
setPURG_ROTA_PERC(float <PERC>) 
setPURG_TRAN_PERC(float <PERC>) 
setPURG_RNP_PERC(float <PERC>)
setPURG_ROTA_NUMB(float <NUM>) 
setPURG_TRAN_NUMB(float <NUM>)
setPURG_TRAN_NUMB(float <NUM>)
setPURG_RNP_NUMB(float <NUM>)

User2.gifRESOLUTION

RESOLUTION HIGH <HIRES>
High resolution limit in Ångstroms.
RESOLUTION LOW <LORES>
Low resolution limit in Ångstroms.
RESOLUTION AUTO HIGH <HIRES>
High resolution limit in Ångstroms for final high resolution refinement in MR_AUTO mode.
  • Default for molecular replacement: Set by ELLG TARGET for structure solution, final refinement uses all data
  • Default for experimental phasing: All data used
setRESO_HIGH(float <HIRES>) 
setRESO_LOW(float <LORES>)
setRESO_AUTO_HIGH(float <HIRES>) 
setRESO(float <HIRES>,float <LORES>)

User2.gifROTATE

ROTATE VOLUME FULL
Sample all unique angles. The ROTATE command is only relevant when the brute-force rotation target has been selected (TARGET ROT BRUTE). There are probably no circumstances in which it is better to carry out a full brute-force rotation search instead of the default of a fast rotation search followed by rescoring with the full rotation likelihood target.
ROTATE VOLUME AROUND EULER <A> <B> <C> RANGE <RANGE>
Restrict the search to the region of +/- RANGE degrees around orientation given by EULER. This is the typical use for the brute-force rotation function, to focus on orientations similar to those expected from the placement of another component such as a protein domain.
setROTA_VOLU(string ["FULL"|"AROUND"|) 
setROTA_EULE(dvect3 <A B C>) 
setROTA_RANG(float <RANGE>)

User2.gifSCATTERING

SCATTERING TYPE <TYPE> FP=<FP> FDP=<FDP> FIX [ON|OFF|EDGE]
Measured scattering factors for a given atom type, from a fluorescence scan. FIX EDGE (default) fixes the fdp value if it is away from an edge, but refines it if it is close to an edge, while FIX ON or FIX OFF does not depend on proximity of edge.
SCATTERING RESTRAINT [ON|OFF]
use Fdp restraints
SCATTERING SIGMA <SIGMA>
Fdp restraint sigma used is SIGMA multiplied by initial fdp value
  • Default: SCATTERING SIGMA 0.2
  • Default: SCATTERING RESTRAINT ON
addSCAT(str <TYPE>,float <FP>,float <FDP, string <FIXFDP>) 
setSCAT_REST(bool) 
setSCAT_SIGM(float <SIGMA>)

User2.gifSCEDS

SCEDS NDOM <NDOM>
Number of domains into which to split the protein
SCEDS WEIGHT SPHERICITY <WS>
Weight factor for the the Density Test in the SCED Score. The Sphericity Test scores boundaries that divide the protein into more spherical domains more highly.
SCEDS WEIGHT CONTINUITY <WC>
Weight factor for the the Continuity Test in the SCED Score. The Continuity Test scores boundaries that divide the protein into domains contigous in sequence more highly.
SCEDS WEIGHT EQUALITY <WE>
Weight factor for the the Equality Test in the SCED Score. The Equality Test scores boundaries that divide the protein more equally more highly.
SCEDS WEIGHT DENSITY <WD>
Weight factor for the the Equality Test in the SCED Score. The Density Test scores boundaries that divide the protein into domains more densely packed with atoms more highly.
  • Default: SCEDS NDOM 2
  • Default: SCEDS WEIGHT EQUALITY 1
  • Default: SCEDS WEIGHT SPHERICITY 4
  • Default: SCEDS WEIGHT DENSITY 1
  • Default: SCEDS WEIGHT CONTINUITY 0
setSCED_NDOM(int <NDOM>) 
setSCED_WEIG_SPHE(float <WS>) 
setSCED_WEIG_CONT(float <WC>)
setSCED_WEIG_EQUA(float <WE>) 
setSCED_WEIG_DENS(float <WD>)

User2.gifTARGET

TARGET ROT [FAST | BRUTE]
Target function for fast rotation searches (2). BRUTE searches angles on a grid over a range specified by the ROTATE command, with the full rotation likelihood target. FAST uses a fast fft approximation to the likelihood target and only rescores the highest scoring of these rotations with the full rotation likelihood target.
TARGET TRA [FAST | BRUTE | PHASED]
Target function for translation searches (3). BRUTE searches positions on a grid over a range specified by the TRANSLATION command, with the full translation likelihood target. FAST uses a fast fft approximation to the likelihood target and only rescores the highest scoring of these positions with the full translation likelihood target. PHASED selects the "phased translation function", for which a LABIN command should also be given, specifying FMAP, PHMAP and (optionally) FOM.
  • Default: TARGET ROT FAST
  • Default: TARGET TRA FAST
setTARG_ROTA(str ["FAST"|"BRUTE"])
setTARG_TRAN(str ["FAST"|"BRUTE"|"PHASED"])

User2.gifTNCS

TNCS NMOL <NMOL>
Number of molecules/molecular assemblies related by single TNCS vector (usually only 2). If the TNCS is a pseudo-tripling of the cell then NMOL=3, a pseudo-quadrupling then NMOL=4 etc.
  • Default: TNCS NMOL 2
setTNCS_NMOL(int <NMOL>)


User2.gifTRANSLATION

TRANSLATION VOLUME [ 1FULL | 2REGION | 3LINE | 4AROUND ])
Search volume for brute force translation function.
1 Cheshire cell or Primitive cell volume. There are probably no circumstances where this is better than carrying out a full fast translation search.
2 Search region.
3 Search along line.
4 Search around a point.
1 2 3TRANSLATION START <X Y Z>
1 2 3TRANSLATION END <X Y Z>
Search within region or line bounded by START and END.
4TRANSLATION POINT <X Y Z>
4TRANSLATION RANGE <RANGE>
Search within +/- RANGE Ångstroms (not fractional coordinates, even if the search point is given as fractional coordinates) of a point <X Y Z>.
TRANSLATION [ORTH | FRAC]
Coordinates are given in orthogonal or fractional values.
TRANSLATION PACKING USE [ON | OFF]
Top translation function peak will be tested for packing.
TRANSLATION PACKING CUTOFF <PERC>
Percent pairwise packing used for packing function test of top TF peak. Equivalent to PACK CUTOFF <PERC> for packing function.
TRANSLATION PACKING NUM <NUM>
Number of translation function peaks to test for packing before bailing out of packing test. Set to 0 to pack all translation function peaks (slow for large packing volumes).
  • Default: TRANSLATION VOLUME FULL
  • Default: TRANSLATION PACK CUTOFF 50
  • Default: TRANSLATION PACK NUM 0 (helices - all packing checked)
  • Default: TRANSLATION PACK NUM 500 (non-helices)
setTRAN_VOLU(string ["FULL"|"REGION"|"LINE"|"AROUND"])
setTRAN_START(dvect <START>)
setTRAN_END(dvect <END>)
setTRAN_POINT(dvect <POINT>)
setTRAN_RANGE(float <RANGE>)
setTRAN_FRAC(bool <True=FRAC False=ORTH>)
setTRAN_PACK_USE(bool)
setTRAN_PACK_CUTO(float)
setTRAN_PACK_NUMB(float)

User2.gifZSCORE

ZSCORE USE [ON|OFF]
Use the TFZ tests. Only applicable with SEARCH METHOD FAST. (Note Phaser-2.4.0 and below use "ZSCORE SOLVED 0" to turn off the TFZ tests)
ZSCORE SOLVED <ZSCORE_SOLVED>
Set the minimum TFZ that indicates a definite solution for amalgamating solutions in FAST search method.
ZSCORE STOP [ON|OFF]
Stop adding components beyond point where TFZ is below cutoff when adding multiple components in FAST mode. However, FAST mode will always add one component even if TFZ is below cutoff, or two components if starting search with no components input (no input solution).
ZSCORE HALF [ON|OFF]
Set the TFZ for amalgamating solutions in the FAST search method to the maximum of ZSCORE_SOLVED and half the maximum TFZ, to accommodate cases of partially correct solutions in very high TFZ cases (e.g. TFZ > 16)
  • Default: ZSCORE USE ON
  • Default: ZSCORE SOLVED 8
  • Default: ZSCORE HALF ON
  • Default: ZSCORE STOP ON
setZSCO_USE(bool <True=ON False=OFF>)
setZSCO_SOLV(floatType ZSCORE_SOLVED)
setZSCO_HALF(bool <True=ON False=OFF>)
setZSCO_STOP(bool <True=ON False=OFF>)



Expert Keywords

Expert.gifINFO

INFO [ON|OFF]
Control reporting of diffraction information content
  • Default: INFO OFF
setINFO(bool)

Expert.gifMACANO

MACANO PROTOCOL [DEFAULT|CUSTOM|OFF|ALL]
Protocol for the refinement of SigmaN in the anisotropy correction
MACANO ANISO [ON|OFF] BINS [ON|OFF] SOLK [ON|OFF] SOLB [ON|OFF] {NCYCle <NCYC>} {MINIMIZER [BFGS|NEWTON|DESCENT]}
Macrocycle for the custom refinement of SigmaN in the anisotropy correction. Macrocycles are performed in the order in which they are entered.
  • Default: MACANO PROTOCOL DEFAULT
setMACA_PROT(str [ "DEFAULT" | "CUSTOM" | "OFF" | "ALL" ])
addMACA(bool <ANISO>,bool <BINS>,bool <SOLK>,bool <SOLB>,
  int <NCYC>,str [BFGS"|"NEWTON"|"DESCENT"])

Expert.gifMACMR

MACMR PROTOCOL [DEFAULT|CUSTOM|OFF|ALL]
Protocol for refinement of molecular replacement solutions
MACMR ROT [ON|OFF] TRA [ON|OFF] BFAC [ON|OFF] VRMS [ON|OFF] CELL [ON|OFF] LAST [ON|OFF] NCYCLE <NCYC> MINIMIZER [BFGS|NEWTON|DESCENT]
Macrocycle for custom refinement of molecular replacement solutions. Macrocycles are performed in the order in which they are entered. For description of VRMS see the FAQ. CELL is the scale factor for the unit cell for maps (EM maps). LAST is a flag that refines the parameters for the last component of a solution only, fixing all the others.
MACMR CHAINS [ON|OFF]
Split the ensembles into chains for refinement
Not possible as part of an automated mode
  • Default: MACMR PROTOCOL DEFAULT
  • Default: MACMR CHAINS OFF
setMACM_PROT(str [ "DEFAULT" | "CUSTOM" | "OFF" | "ALL" ])
addMACM(bool <ROT>,bool <TRA>,bool <BFAC>,bool <VRMS>,bool <CELL>,bool <LAST>,
  int <NCYC>,str [BFGS"|"NEWTON"|"DESCENT"])
setMACM_CHAI(bool])

Expert.gifMACOCC

MACOCC PROTOCOL [ DEFAULT | CUSTOM | OFF | ALL ]
Protocol for refinement of molecular replacement solutions
MACOCC NCYCLE <NCYC> MINIMIZER [BFGS|NEWTON|DESCENT]
Macrocycle for custom refinement of occupancy for solutions. Macrocycles are performed in the order in which they are entered.
  • Default: MACOCC PROTOCOL DEFAULT
setMACO_PROT(str [ "DEFAULT" | "CUSTOM" | "OFF" | "ALL" ])
addMACO(int <NCYC>,str [BFGS"|"NEWTON"|"DESCENT"])

Expert.gifMACGYRE

MACGYRE PROTOCOL [ DEFAULT | CUSTOM | OFF | ALL ]
Protocol for refinement of gyre rotations
MACGYRE ROT [ON|OFF] TRA [ON|OFF] VRMS [ON|OFF] ANCHOR [ON|OFF] SIGROT <SIGR> SIGTRA <SIGT> NCYCLE <NCYC> MINIMIZER [ BFGS | NEWTON | DESCENT ]
Macrocycle for custom refinement of gyre refinement for solutions. Macrocycles are performed in the order in which they are entered.
MACGYRE SIGROT <SIGROT>
MACGYRE SIGTRA <SIGTRA>
MACGYRE ANCHOR [ON|OFF]
Override default values for harmonic restraints for rotation and translation refinement, and whether or not to anchor one fragment (no translation) for all macrocycles
  • Default: MACGYRE PROTOCOL DEFAULT
setMACG_PROT(str [ "DEFAULT" | "CUSTOM" | "OFF" | "ALL" ])
addMACG(bool <REF>,bool <REF>, bool <REF>)
addMACG_FULL(bool <REF>,bool <REF>,bool<REF>,bool <ANCHOR>,float <SIGROT>,float <SIGTRA>,int <NCYC>,str [BFGS"|"NEWTON"|"DESCENT"])
setMACG_SIGR(bool <SIGROT>)
setMACG_SIGT(bool <SIGTRA>)
setMACG_ANCH(bool <ANCHOR>)

Expert.gifMACSAD

MACSAD PROTOCOL [DEFAULT|CUSTOM|OFF|ALL]
Protocol for SAD refinement.
n.b. PROTOCOL ALL will crash phaser and is only useful for debugging - see code for details
MACSAD XYZ [ON|OFF] OCC [ON|OFF] BFAC [ON|OFF] FDP [ON|OFF] SA [ON|OFF] SB [ON|OFF] SP [ON|OFF] SD [ON|OFF] {PK [ON|OFF]} {PB [ON|OFF]} {NCYCLE <NCYC>} MINIMIZER [BFGS|NEWTON|DESCENT]
Macrocycle for SAD refinement. Macrocycles are performed in the order in which they are entered.
  • Default: MACSAD PROTOCOL DEFAULT
setMACS_PROT(str [ "DEFAULT" | "CUSTOM" | "OFF" | "ALL" ])
addMACS(
  bool <XYZ>,bool <OCC>,bool <BFAC>,bool <FDP>
  bool <SA>,bool <SB>,bool <SP>,bool <SD>,
  bool <PK>, bool <PB>,
  int <NCYC>,str [BFGS"|"NEWTON"|"DESCENT"])

Expert.gifMACTNCS

MACTNCS PROTOCOL [DEFAULT|CUSTOM|OFF|ALL]
Protocol for pseudo-translational NCS refinement.
MACTNCS ROT [ON|OFF] TRA [ON|OFF] VRMS [ON|OFF] NCYCLE <NCYC> MINIMIZER [BFGS|NEWTON|DESCENT]
Macrocycle for pseudo-translational NCS refinement. Macrocycles are performed in the order in which they are entered.
  • Default: MACTNCS PROTOCOL DEFAULT
setMACT_PROT(str [ "DEFAULT" | "CUSTOM" | "OFF" | "ALL" ])
addMACT(bool <ROT>,bool <TRA>,bool <VRMS>,
   int <NCYC>,str [BFGS"|"NEWTON"|"DESCENT"])

Expert.gifOCCUPANCY

OCCUPANCY WINDOW ELLG <ELLG>
Target eLLG for determining number of residues in window for occupancy refinement. The number of residues in a window will be an odd number. Occupancy refinement will be done for each offset of the refinement window.
OCCUPANCY WINDOW NRES <NRES>
As an alternative to using the eLLG to define the number of residues in window for occupancy refinement, the number may be input directly. NRES must be an odd number.
OCCUPANCY WINDOW MAX <NRES>
Maximum number of residues in an occupancy window (determined either by ellg or given as NRES) for which occupancy is refined. Prevents the refinement windows from spanning non-local regions of space.
OCCUPANCY MIN <MINOCC> MAX <MAXOCC>
Minimum and maximum values of occupancy during refinement.
OCCUPANCY MERGE [ON/OFF]
Merge refined occupancies from different window offsets to give final occupancies per residue. If OFF, occupancies from a single window offset will be used, selected using OCCUPANCY OFFSET <N>
OCCUPANCY FRAC <FRAC>
Minimum fraction of the protein for which the occupancy may be set to zero.
OCCUPANCY OFFSET <N>
If OCCUPANCY MERGE OFF, then <N> defines the single window offset from which final occupancies will be taken
  • Default: OCCUPANCY WINDOW ELLG 5
  • Default: OCCUPANCY WINDOW MAX 111
  • Default: OCCUPANCY MIN 0.01 MAX 1
  • Default: OCCUPANCY NCYCLES 1
  • Default: OCCUPANCY MERGE ON
  • Default: OCCUPANCY FRAC 0.5
  • Default: OCCUPANCY OFFSET 0
setOCCU_WIND_ELLG(float <ELLG>)
setOCCU_WIND_NRES(int <NRES>)
setOCCU_WIND_MAX(int <NRES>)
setOCCU_MIN(float <MIN>)
setOCCU_MAX(float <MAX>)
setOCCU_MERG(float <FRAC>)
setOCCU_FRAC(bool)
setOCCU_OFFS(int <N>)

Expert.gifRESCORE

RESCORE ROT [ON|OFF]
RESCORE TRA [ON|OFF]
Toggle for rescoring of fast rotation function (ROT) or fast translation function (TRA) search peaks.
setRESC_ROTA(bool)
setRESC_TRAN(bool)

Expert.gifRFACTOR

RFACTOR USE [ON|OFF]
For cases of searching for one ensemble when there is one ensemble in the asymmetric unit, the R-factor for the ensemble at the orientation and position in the input is calculated. If this value is low then MR is not performed in the MR_AUTO job in FAST search mode. Instead, rigid body refinement is performed before exiting. Note that the same R-factor test and cutoff is used for judging success in single-atom molecular replacement (MR_ATOM mode).
RFACTOR CUTOFF <VALUE>
Rfactor in percent used as cutoff for deciding whether or not the R-factor indicates that MR is not necessary.
  • Default: RFACTOR USE ON CUTOFF 40
setRFAC_USE(bool)
setRFAC_CUTO(float <PERCENT>)

Expert.gifSAMPLING

SAMPLING ROT
SAMPLING TRA
Sampling of search given in degrees for a rotation search and Ångstroms for a translation search. Sampling for rotation search depends on the mean radius of the Ensemble and the high resolution limit (dmin) of the search.
  • Default: SAMP = 2*atan(dmin/(4*meanRadius)) (ROTATION FUNCTION)
  • Default: SAMP = dmin/5; (BRUTE TRANSLATION FUNCTION)
  • Default: SAMP = dmin/4; (FAST TRANSLATION FUNCTION)
setSAMP_ROTA(float )
setSAMP_TRAN(float )


User2.gifTNCS

TNCS USE [ON|OFF]
Use TNCS if present: apply TNCS corrections. (Note: was TNCS IGNORE [ON|OFF] in Phaser-2.4.0)
TNCS RLIST ADD [ON | OFF]
Supplement the rotation list used in the translation function with rotations already present in the list of known solutions. New molecules in the same orientation as those in the known search (as occurs with translational ncs) may not have peaks associated with them from the rotation function because the known molecules mask the presence of the ones not yet found.
TNCS PATT HIRES <hires>
High resolution limit for Patterson calculation for TNCS detection
TNCS PATT LORES <lores>
Low resolution limit for Patterson calculation for TNCS detection
TNCS PATT PERCENT <percent>
Percent of origin Patterson peak that qualifies as a TNCS vector
TNCS PATT DISTANCE <distance>
Minimum distance of Patterson peak from origin that qualifies as a TNCS vector
TNCS TRANSLATION PERTURB [ON | OFF]
If the TNCS translation vector is on a special position, perturb the vector from the special position before refinement
TNCS ROTATION RANGE <angle>
Maximum deviation from initial rotation from which to look for rotational deviation. Default uses internally determined value based on resolution of data and size of G-function effective molecular radius. Value of 0 turns rotational refinement off.
TNCS ROTATION SAMPLING <sampling>
Sampling for rotation search. Default uses internally determined value based on resolution of data and size of G-function effective molecular radius. Value of 0 turns rotational refinement off.
  • Default: TNCS USE ON
  • Default: TNCS RLIST ADD ON
  • Default: TNCS PATT HIRES 5
  • Default: TNCS PATT LORES 10
  • Default: TNCS PATT PERCENT 20
  • Default: TNCS PATT DISTANCE 15
  • Default: TNCS TRANSLATION PERTURB ON
setTNCS_USE(bool)
setTNCS_RLIS_ADD(bool)
setTNCS_PATT_HIRE(float <HIRES>)
setTNCS_PATT_LORE(float <LORES>) 
setTNCS_PATT_PERC(float <PERCENT>) 
setTNCS_PATT_DIST(float <DISTANCE>)
setTNCS_TRAN_PERT(bool)
setTNCS_ROTA_RANG(float <RANGE>) 
setTNCS_ROTA_SAMP(float <SAMPLING>) 



Developer Keywords

Developer.gifBINS

BINS DATA [ 1MIN <L> | 2MAX <H> | 3WIDTH <W> ]
The binning of the data.
1 L = minimum number of bins
2 H = maximum number of bins.
3 W = width of the bins in number of reflections
BINS ENSE [ 1MIN <L> | 2MAX <H> | 3WIDTH <W> ]
The binning of the calaculated structure factos for the ensembles.
1 L = minimum number of bins
2 H = maximum number of bins.
3 W = width of the bins in number of reflections
  • Default: BINS DATA MIN 6 MAX 50 WIDTH 500
  • Default: BINS ENSE MIN 6 MAX 1000 WIDTH 1000
setBINS_DATA_MINI(float <L>)
setBINS_DATA_MAXI(float <H>)
setBINS_DATA_WIDT(float <W>)
setBINS_ENSE_MINI(float <L>)
setBINS_ENSE_MAXI(float <H>)
setBINS_ENSE_WIDT(float <W>)

Developer.gifBFACTOR

BFACTOR WILSON RESTRAINT [ON|OFF]
Toggle to use the Wilson restraint on the isotropic component of the atomic B-factors in SAD phasing.
BFACTOR SPHERICITY RESTRAINT [ON|OFF]
Toggle to use the sphericity restraint on the anisotropic B-factors in SAD phasing
BFACTOR REFINE RESTRAINT [ON|OFF]
Toggle to use the restraint to zero for the molecular B-factor in molecular replacement.
BFACTOR WILSON SIGMA <SIGMA>
The sigma of the Wilson restraint.
BFACTOR SPHERICITY SIGMA <SIGMA>
The sigma of the sphericity restraint.
BFACTOR REFINE SIGMA <SIGMA>
The sigma of the restraint to zero for the molecular B-factor in molecular replacement.
  • Default: BFACTOR WILSON RESTRAINT ON
  • Default: BFACTOR SPHERICITY RESTRAINT ON
  • Default: BFACTOR REFINE RESTRAINT ON
  • Default: BFACTOR WILSON SIGMA 5
  • Default: BFACTOR SPHERICITY SIGMA 5
  • Default: BFACTOR REFINE SIGMA 6
setBFAC_WILS_REST(bool <True|False>)
setBFAC_SPHE_REST(bool <True|False>)
setBFAC_REFI_REST(bool <True|False>) 
setBFAC_WILS_SIGM(float <SIGMA>) 
setBFAC_SPHE_SIGM(float <SIGMA>) 
setBFAC_REFI_SIGM(float <SIGMA>)

Developer.gifBOXSCALE

BOXSCALE <BOXSCALE>
Scale for box for calculating structure factors. The ensembles are put in a box equal to (extent of molecule)*BOXSCALE
  • Default: BOXSCALE 4
setBOXS<float <BOXSCALE>)

Developer.gifCELL

Python Only
Unit cell dimensions
  • Default: Cell read from MTZ file
setCELL(float <A>,float <B>,float <C>,float <ALPHA>,float <BETA>,float <GAMMA>)
setCELL6(float_array <A B C ALPHA BETA GAMMA>)

Developer.gifCOMPOSITION

COMPOSITION MIN SOLVENT <PERC>
Minimum solvent to give maximum asu packing volume for automated search copy determination (NUM 0)
  • Default: COMPOSITION MIN SOLVENT 0.2
setCOMP_MIN_SOLV(float)

Developer.gifDDM

DDM SLIDER <VAL>
The SLIDER window width is used to smooth the Difference Distance Matrix.
DDM DISTANCE MIN <VAL> MAX <VAL> STEP <VAL>
The range and step interval, as the fraction of the difference between the lowest and highest DDM values used to step.
DDM SEPARATION MIN <VAL> MAX <VAL>
Through space separation in Angstroms used.
DDM SEQUENCE MIN <VAL> MAX <VAL>
The range of sequence separations between matrix pairs.
DDM JOIN MIN <VAL> MAX <VAL>
The range of lengths of the sequences to join if domain segments are discontinuous in percentages of the polypeptide chain.
  • Default: DDM SLIDER 0
  • Default: DDM DISTANCE MIN 1 MAX 5 STEP 50
  • Default: DDM SEPARATION MIN 7 MAX 14
  • Default: DDM SEQUENCE MIN 0 MAX 1
  • Default: DDM JOIN MIN 2 MAX 12
setDDM_SLID(int <VAL>) 
setDDM_DIST_STEP(int <VAL>) 
setDDM_DIST_MINI(int <VAL>) 
setDDM_DIST_MAXI(int <VAL>) 
setDDM_SEPA_MINI(float <VAL>) 
setDDM_SEPA_MAXI(float <VAL>)
setDDM_JOIN_MINI(int <VAL>) 
setDDM_JOIN_MAXI(int <VAL>) 
setDDM_SEQU_MINI(int <VAL>) 
setDDM_SEQU_MAXI(int <VAL>)

Developer.gifENM

ENM OSCILLATORS [ 1RTB | 2ALL ]
Define the way the atoms are used for the elastic network model.
1Use the rotation-translation block method.
2Use all atoms to determine the modes (only for use on very small molecules, less than 250 atoms).
ENM MAXBLOCKS <MAXBLOCKS>
MAXBLOCKS is the number of rotation-translation blocks for the RTB analysis.
ENM NRES <NRES>
For the RTB analysis, by default NRES=0 and then it is calculated so that it is as small as it can be without reaching MAXBlocks.
ENM RADIUS <RADIUS>
Elastic Network Model interaction radius (Angstroms)
ENM FORCE <FORCE>
Elastic Network Model force constant
  • Default: ENM OSCILLATORS RTB MAXBLOCKS 250 NRES 0 RADIUS 5 FORCE 1
setENM_OSCI(str ["RTB"|"CA"|"ALL"])
setENM_RTB_MAXB(float <MAXB>)
setENM_RTB_NRES(float <NRES>) 
setENM_RADI(float <RADIUS>) 
setENM_FORC(float <FORCE>)

Developer.gifNORMALIZATION

Scripting Only
NORM EPSFAC WRITE <FILENAME>
The normalization factors that correct for anisotropy in the data are written to BINARY file FILENAME
NORM EPSFAC READ <FILENAME>
The normalization factors that correct for anisotropy in the data are read from BINARY file FILENAME. Further refinement is automatically turned off.
Python Only

The normalization factors that correct for anisotropy in the data, extracted from ResultANO object with getSigmaN(). Anisotropy should subsequently be turned off with setMACA_PROT("OFF").

setNORM_DATA(data_norm <SIGMAN>)

Developer.gifOUTLIER

OUTLIER REJECT [ON|OFF]
Reject low probability data outliers
OUTLIER PROB <PROB>
Cutoff for rejection of low probablity outliers
OUTLIER INFO <INFO>
Cutoff for ignoring reflections with low information content, measured in bits
  • Default: OUTLIER REJECT ON PROB 0.000001 INFO 0.01
setOUTL_REJE(bool) 
setOUTL_PROB(float <PROB>)
setOUTL_INFO(float <INFO>)

Developer.gifPTGROUP

PTGROUP COVERAGE <COVERAGE>
Percentage coverage for two sequences to be considered in same pointgroup
PTGROUP IDENTITY <IDENTITY>
Percentage identity for two sequences to be considered in same pointgroup
PTGROUP RMSD <RMSD>
Percentage rmsd for two models to be considered in same pointgroup
PTGROUP TOLERANCE ANGULAR <ANG>
Angular tolerance for pointgroup
PTGROUP TOLERANCE SPATIAL <DIST>
Spatial tolerance for pointgroup
setPTGR_COVE(float <COVERAGE>) 
setPTGR_IDEN(float <IDENTITY>) 
setPTGR_RMSD(float <RMSD>) 
setPTGR_TOLE_ANGU(float <ANG>) 
setPTGR_TOLE_SPAT(float <DIST>)

Developer.gifRESHARPEN

RESHARPEN PERCENTAGE <PERC>
Perecentage of the B-factor in the direction of lowest fall-off (in anisotropic data) to add back into the structure factors F_ISO and FWT and FDELWT so as to sharpen the electron density maps
  • Default: RESHARPEN PERCENT 100
setRESH_PERC(float <PERCENT>)

Developer.gifSOLPARAMETERS

SOLPARAMETERS SIGA FSOL <FSOL> BSOL <BSOL> MIN <MINSIGA>
Babinet solvent parameters for Sigma(A) curves. MINSIGA is the minimum SIGA for Babinet solvent term (low resolution only). The solvent term in the Sigma(A) curve is given by
max(1 - FSOL*exp(-BSOL/(4d^2)),MINSIGA).
SOLPARAMETERS BULK USE [ON|OFF]
Toggle for use of solvent mask scaling parameters for ensemble structure factors, applied to Fmask.
SOLPARAMETERS BULK FSOL <FSOL> BSOL <BSOL>
Solvent mask scaling parameters for ensemble structure factors, applied to Fmask.
  • Default: SOLPARAMETERS SIGA FSOL 1.05 BSOL 501 MIN 0.1
  • Default: SOLPARAMETERS SIGA RESTRAINT ON
  • Default: SOLPARAMETERS BULK USE OFF
  • Default: SOLPARAMETERS BULK FSOL 0.35 BSOL 45
setSOLP_SIGA_FSOL(float <FSOL>) 
setSOLP_SIGA_BSOL(float <BSOL>)
setSOLP_SIGA_MIN(float <MINSIGA>)
setSOLP_BULK_USE(bool)
setSOLP_BULK_FSOL(float <FSOL>) 
setSOLP_BULK_BSOL(float <BSOL>)

Developer.gifTARGET

TARGET ROT FAST TYPE [LERF1 | CROWTHER]
Target function type for fast rotation searches
TARGET TRA FAST TYPE [LETF1 | LETF2 | CORRELATION]
Target function type for fast translation searches
setTARG_ROTA_TYPE(string TYPE)
setTARG_TRAN_TYPE(string TYPE)

Developer.gifTNCS

TNCS ROTATION ANGLE <A> <B> <C>
Input rotational difference between molecules related by the pseudo-translational symmetry vector, specified as rotations in degrees about x, y and z axes. Central value for grid search (RANGE > 0).
TNCS ROTATION RANGE <A>
Range of angular difference in rotation angles to explore around central angle.
TNCS ROTATION SAMPLING <A>
Sampling step for rotational grid search.
TNCS TRA VECTOR <x y z>
Input pseudo-translational symmetry vector (fractional coordinates). By default the translation is determined from the Patterson.
TNCS VARIANCE RMSD <num>
Input estimated rms deviation between pseudo-translational symmetry vector related molecules.
TNCS VARIANCE FRAC <num>
Input estimated fraction of cell content that obeys pseudo-translational symmetry.
TNCS LINK RESTRAINT [ON | OFF]
Link the occupancy of atoms related by TNCS in SAD phasing
TNCS LINK SIGMA <sigma>
Sigma of link restraint of the occupancy of atoms related by TNCS in SAD phasing
  • Default: TNCS ROTATION ANGLE 0 0 0
  • Default: TNCS ROTATION RANGE -999 (determine from structure size and resolution)
  • Default: TNCS ROTATION SAMPLING -999 (determine from structure size and resolution)
  • Default: TNCS TRANSLATION VECTOR determined from position of Patterson peak
  • Default: TNCS VARIANCE RMSD 0.4
  • Default: TNCS VARIANCE FRAC 1
  • Default: TNCS LINK RESTRAINT ON
  • Default: TNCS LINK SIGMA 0.1
setTNCS_ROTA_ANGL(dvect3 <A B C>) 
setTNCS_TRAN_VECT(dvect3 <X Y Z>) 
setTNCS_VARI_RMSD(float <RMSD>) 
setTNCS_VARI_FRAC(float <FRAC>)
setTNCS_LINK_REST(bool)
setTNCS_LINK_SIGM(float <SIGMA>)
Scripting Only
TNCS EPSFAC WRITE <FILENAME>
The normalization factors that correct for tNCS in the data are written to BINARY file FILENAME
TNCS EPSFAC READ <FILENAME>
The normalization factors that correct for tNCS in the data are read from BINARY file FILENAME. Further refinement is automatically turned off.
Python Only

The normalization factors that correct for tNCS in the data, extracted from ResultNCS object with getPtNcs(). tNCS refinement should subsequently be turned off with setMACT_PROT("OFF").

setTNCS(data_tncs <PTNCS>)

Developer.gifTRANSLATION

TRANSLATION MAPS [ON | OFF]
Output maps of fast translation function FSS scoring functions
Maps take the names <ROOT>.<ensemble>.k.e.map where k is the Known backgound number and e is the Euler angle number for that known background
  • Default: TRANSLATION MAPS OFF
setTRAN_MAPS(bool)