Macromolecular dictionary (mmCIF) version 2.0.09

Category REFLNS

Name:
'reflns'

Description:

   Data items in the REFLNS category record details about the
   reflection data used to determine the ATOM_SITE data items.

   The REFLN data items refer to individual reflections and must
   be included in looped lists.

   The REFLNS data items specify the parameters that apply to all
   reflections. The REFLNS data items are not looped.

Examples:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.

 
    _reflns.entry_id                       '5HVP'
    _reflns.data_reduction_method
    ; Xengen program scalei. Anomalous pairs were merged. Scaling
      proceeded in several passes, beginning with 1-parameter
      fit and ending with 3-parameter fit.
    ;
    _reflns.data_reduction_details
    ; Merging and scaling based on only those reflections
      with I > \s(I).
    ;

    _reflns.d_resolution_high              2.00
    _reflns.d_resolution_low               8.00

    _reflns.limit_h_max                    22
    _reflns.limit_h_min                    0
    _reflns.limit_k_max                    46
    _reflns.limit_k_min                    0
    _reflns.limit_l_max                    57
    _reflns.limit_l_min                    0

    _reflns.number_obs                     7228
    _reflns.observed_criterion             '> 1 \s(I)'
    _reflns.details                        none

Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].

 
    _reflns.limit_h_min                0
    _reflns.limit_h_max                6
    _reflns.limit_k_min                0
    _reflns.limit_k_max                17
    _reflns.limit_l_min                0
    _reflns.limit_l_max                22
    _reflns.number_all                 1592
    _reflns.number_obs                 1408
    _reflns.observed_criterion         F_>_6.0_\s(F)
    _reflns.d_resolution_high          0.8733
    _reflns.d_resolution_low           11.9202

Category groups:
    inclusive_group
    refln_group
Category key:
    _reflns.entry_id

Mandatory category: no

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Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFLNS

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData