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Category refine
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Category Description
Data items in the REFINE category record details about the
structure refinement parameters.
Category Examples
Example 1:
Example 1 - based on PDB entry 5HVP and laboratory records for the
structure corresponding to PDB entry 5HVP
_refine.entry_id '5HVP'
_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 the beginning of refinement.
Afsig = 15.5, Bfsig = -50.0 at the end of refinement.
;
Example 2:
Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. C47, 2276-2277].
_refine.details sfls:_F_calc_weight_full_matrix
_refine.ls_structure_factor_coef F
_refine.ls_matrix_type full
_refine.ls_weighting_scheme 'calc 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(42)
_refine.ls_extinction_expression
'equ(22) p292 "Crystallographic Computing" (1970)'
_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
Key Category Items
Items in Category refine
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