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Category reflns
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Category 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.
Category Examples
Example 1:
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:
Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).
Acta Cryst. 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
Key Category Items
Items in Category reflns
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