[IUCr Home Page] [CIF Home Page]

Index

Macromolecular dictionary (mmCIF) version 2.0.09

_refine_ls_restr.type

Name:
'_refine_ls_restr.type'

Definition:

   The type of the parameter being restrained.
   Explicit sets of data values are provided for the programs
   PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with
   RESTRAIN_). As computer programs change, these data values
   are given as examples, not as an enumeration list. Computer
   programs that convert a data block to a refinement table will
   expect the exact form of the data values given here to be used.

Examples:

p_bond_d bond distance
p_angle_d bond angle expressed as a distance
p_planar_d planar 1,4 distance
p_xhbond_d X-H bond distance
p_xhangle_d X-H bond angle expressed as a distance
p_hydrog_d hydrogen distance
p_special_d special distance
p_planar planes
p_chiral chiral centres
p_singtor_nbd single-torsion non-bonded contact
p_multtor_nbd multiple-torsion non-bonded contact
p_xyhbond_nbd possible (X...Y) hydrogen bond
p_xhyhbond_nbd possible (X-H...Y) hydrogen bond
p_special_tor special torsion angle
p_planar_tor planar torsion angle
p_staggered_tor staggered torsion angle
p_orthonormal_tor orthonormal torsion angle
p_mcbond_it main-chain bond isotropic displacement parameter
p_mcangle_it main-chain angle isotropic displacement parameter
p_scbond_it side-chain bond isotropic displacement parameter
p_scangle_it side-chain angle isotropic displacement parameter
p_xhbond_it X-H bond isotropic displacement parameter
p_xhangle_it X-H angle isotropic displacement parameter
p_special_it special isotropic displacement parameter
'RESTRAIN_Distances < 2.12' The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 Angstroms.
'RESTRAIN_Distances 2.12 < D < 2.625' The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 Angstroms.
'RESTRAIN_Distances > 2.625' The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 Angstroms.
'RESTRAIN_Peptide Planes' The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes.
'RESTRAIN_Ring and other planes' The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes.
'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' .
'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' .
'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' .
'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' .
'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' .
'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' .

Type: line

Mandatory item: yes


The following item(s) have an equivalent role in their respective categories:
_refine_ls_restr_type.type

Category: refine_ls_restr