Data Category refine

General

Category name
refine
Required in PDB entries
no
Category group membership
refine_group
Used in current PDB entries
Yes, in about 90.1 % of entries

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories
70
View abbreviated category relationship diagram including only those categories used in current PDB entries.

Category Description

               Data items in the REFINE category record details about the
               structure-refinement parameters.

Category Examples

2

 
    _refine.entry_id                       '5HVP'
    _refine.pdbx_refine_id                  'X-ray'
    _refine.ls_number_reflns_obs           12901
    _refine.ls_number_restraints           6609
    _refine.ls_number_parameters           7032
    _refine.ls_R_factor_obs                0.176
    _refine.ls_weighting_scheme            calc
    _refine.ls_weighting_details
    ; Sigdel model of Konnert-Hendrickson:
      Sigdel: Afsig +  Bfsig*(sin(theta)/lambda-1/6)
      Afsig = 22.0, Bfsig = -150.0 at beginning of refinement
      Afsig = 15.5, Bfsig =  -50.0 at end of refinement
    ;
 
    _refine.entry_id                   TOZ
    _refine.pdbx_refine_id             'X-ray'
    _refine.details                    'sfls:_F_calc_weight_full_matrix'
    _refine.ls_structure_factor_coef   F
    _refine.ls_matrix_type             full
    _refine.ls_weighting_scheme   calc
    _refine.ls_weighting_details  'w=1/(\s^2^(F)+0.0004F^2^)'
    _refine.ls_hydrogen_treatment     'refxyz except H332B noref'
    _refine.ls_extinction_method       Zachariasen
    _refine.ls_extinction_coef         3514
    _refine.ls_extinction_expression
    ; Larson, A. C. (1970). "Crystallographic Computing", edited
      by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.
    ;
    _refine.ls_abs_structure_details
    ; The absolute configuration was assigned to agree with the
      known chirality at C3 arising from its precursor l-leucine.
    ;
    _refine.ls_abs_structure_Flack     0
    _refine.ls_number_reflns_obs       1408
    _refine.ls_number_parameters       272
    _refine.ls_number_restraints       0
    _refine.ls_number_constraints      0
    _refine.ls_R_factor_all               .038
    _refine.ls_R_factor_obs               .034
    _refine.ls_wR_factor_all              .044
    _refine.ls_wR_factor_obs              .042
    _refine.ls_goodness_of_fit_all       1.462
    _refine.ls_goodness_of_fit_obs       1.515
    _refine.ls_shift_over_esd_max         .535
    _refine.ls_shift_over_esd_mean        .044
    _refine.diff_density_min              -.108
    _refine.diff_density_max              .131

Category Data Items