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Category refine_ls_restr_type
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Category Description
Data items in the REFINE_LS_RESTR_TYPE category record details
about the restraints types used in the least-squares refinement.
Category Examples
Example 1:
Example 1 - based on RESTRAIN refinement for the CCP4 text data set
toxd.
loop_
_refine_ls_restr.type
_refine_ls_restr.number
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
'RESTRAIN_Distances < 2.12' 509 0.005 0.022
'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037
'RESTRAIN_Distances > 2.625' 39 0.034 0.043
'RESTRAIN_Peptide Planes' 59 0.002 0.010
'RESTRAIN_Ring and other planes' 26 0.014 0.010
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.2-1.4' 212 0.106 .
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.4-1.6' 288 0.101 .
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.8-2.0' 6 0.077 .
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 2.0-2.2' 10 0.114 .
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 2.2-2.4' 215 0.119 .
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist >2.4' 461 0.106 .
loop_
_refine_ls_restr_type.type
_refine_ls_restr_type.distance_cutoff_low
_refine_ls_restr_type.distance_cutoff_high
_refine_ls_restr_type.U_sigma_weights
'RESTRAIN_Distances < 2.12' . 2.12 .
'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625 .
'RESTRAIN_Distances > 2.625' 2.625 . .
'RESTRAIN_Peptide Planes' . . .
'RESTRAIN_Ring and other planes' . . .
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.2-1.4' 1.2 1.4 1.800
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.4-1.6' 1.4 1.6 1.800
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 1.8-2.0' 1.8 2.0 1.800
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 2.0-2.2' 2.0 2.2 1.800
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist 2.2-2.4' 2.2 2.4 1.800
'RESTRAIN_r.m.s. diffs for Uiso atoms at dist >2.4' 2.4 . 1.800
Key Category Items
Items in Category refine_ls_restr_type
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Resource Collaboratory for Structural Bioinformatics
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