Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_LS_SHELL

Name:
'refine_ls_shell'

Description:

   Data items in the REFINE_LS_SHELL category record details about
   the results of the least-squares refinement 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_
    _refine_ls_shell.d_res_low
    _refine_ls_shell.d_res_high
    _refine_ls_shell.number_reflns_obs
    _refine_ls_shell.R_factor_obs
      8.00   4.51   1226   0.196
      4.51   3.48   1679   0.146
      3.48   2.94   2014   0.160
      2.94   2.59   2147   0.182
      2.59   2.34   2127   0.193
      2.34   2.15   2061   0.203
      2.15   2.00   1647   0.188


Category groups:
    inclusive_group
    refine_group
Category keys:
    _refine_ls_shell.d_res_low
    _refine_ls_shell.d_res_high

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.