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Category refine_ls_shell

Category 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.




Category Examples




Example 1:

    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




Key Category Items

• _refine_ls_shell.d_res_low
• _refine_ls_shell.d_res_high



Items in Category refine_ls_shell

Item Name	Mandatory Code
_refine_ls_shell.d_res_high	yes
_refine_ls_shell.d_res_low	yes
_refine_ls_shell.number_reflns_all	no
_refine_ls_shell.number_reflns_obs	no
_refine_ls_shell.number_reflns_R_free	no
_refine_ls_shell.number_reflns_R_work	no
_refine_ls_shell.percent_reflns_obs	no
_refine_ls_shell.percent_reflns_R_free	no
_refine_ls_shell.R_factor_all	no
_refine_ls_shell.R_factor_obs	no
_refine_ls_shell.R_factor_R_free	no
_refine_ls_shell.R_factor_R_free_error	no
_refine_ls_shell.R_factor_R_work	no
_refine_ls_shell.redundancy_reflns_all	no
_refine_ls_shell.redundancy_reflns_obs	no
_refine_ls_shell.wR_factor_all	no
_refine_ls_shell.wR_factor_obs	no
_refine_ls_shell.wR_factor_R_free	no
_refine_ls_shell.wR_factor_R_work	no

 

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