Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFLNS_SHELL

Name:
'reflns_shell'

Description:

   Data items in the REFLNS_SHELL category record details about
   the reflection data used to determine the ATOM_SITE data items
   broken down into shells of resolution.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    loop_
    _reflns_shell.d_res_high
    _reflns_shell.d_res_low
    _reflns_shell.meanI_over_sigI_obs
    _reflns_shell.number_measured_obs
    _reflns_shell.number_unique_obs
    _reflns_shell.percent_possible_obs
    _reflns_shell.Rmerge_F_obs
      31.38  3.82  69.8  9024  2540  96.8   1.98
       3.82  3.03  26.1  7413  2364  95.1   3.85
       3.03  2.65  10.5  5640  2123  86.2   6.37
       2.65  2.41   6.4  4322  1882  76.8   8.01
       2.41  2.23   4.3  3247  1714  70.4   9.86
       2.23  2.10   3.1  1140   812  33.3  13.99


Category groups:
    inclusive_group
    refln_group
Category keys:
    _reflns_shell.d_res_high
    _reflns_shell.d_res_low

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.