Protein Data Bank exchange dictionary (pdbx) version 1.0521

Category PDBX_NMR_FORCE_CONSTANTS

Name:
'pdbx_nmr_force_constants'

Description:

   
The final force constants, including units, employed for the various 
experimental constraints, covalent geometry constraints, and the non-bonded 
interaction terms in the target function used for simulated annealing.

Example:

This example is taken from a study of BAF, a dimeric DNA binding protein. The final force constants in the target function used for simulated annealing are: Experimental Constraint terms: Distance (NOE,H-bonds), Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling, D isotope shifts Covalent Geometry Constraint terms: Bond lengths, Angles, Impropers Non-bonded Interaction terms: van der Waals, Type of van der Waals term, Conformational database potential, Radius of gyration.

 
 _pdbx_nmr_force_constants.entry_id                                      1ABC 
 _pdbx_nmr_force_constants.exptl_distance_term                            30. 
 _pdbx_nmr_force_constants.exptl_distance_term_units                     'kcal/mol/A**2' 
 _pdbx_nmr_force_constants.exptl_torsion_angles_term                      200. 
 _pdbx_nmr_force_constants.exptl_torsion_angles_term_units               'kcal/mol/rad**2' 
 _pdbx_nmr_force_constants.exptl_J_coupling_term                          1. 
 _pdbx_nmr_force_constants.exptl_J_coupling_term_units                   'kcal/mol/Hz**2'  
 _pdbx_nmr_force_constants.exptl_13C_shift_term                           0.5 
 _pdbx_nmr_force_constants.exptl_13C_shift_term_units                    'kcal/mol/ppm**2' 
 _pdbx_nmr_force_constants.exptl_1H_shift_term                            7.5 
 _pdbx_nmr_force_constants.exptl_1H_shift_term_units                     'kcal/mol/ppm**2'
 _pdbx_nmr_force_constants.covalent_geom_bond_term                        1000. 
 _pdbx_nmr_force_constants.covalent_geom_bond_term_units                  'kcal/mol/A**2'
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type       4.
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'

Category groups:
    inclusive_group
    pdbx_group
Category key:
    _pdbx_nmr_force_constants.entry_id

Mandatory category: no

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Crystallographic Information Framework

Protein Data Bank exchange dictionary (pdbx) version 1.0521

Category PDBX_NMR_FORCE_CONSTANTS

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData