PDBx:refine_ls_restr_typeType 

Data items in the REFINE_LS_RESTR_TYPE category record details
about the restraint types used in the least-squares refinement.

    Example 1 - based on RESTRAIN refinement for the CCP4 test data set
                toxd.
<PDBx:refine_ls_restrCategory>
   <PDBx:refine_ls_restr type="RESTRAIN_Distances &lt; 2.12">
      <PDBx:dev_ideal>0.005</PDBx:dev_ideal>
      <PDBx:dev_ideal_target>0.022</PDBx:dev_ideal_target>
      <PDBx:number>509</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625">
      <PDBx:dev_ideal>0.016</PDBx:dev_ideal>
      <PDBx:dev_ideal_target>0.037</PDBx:dev_ideal_target>
      <PDBx:number>671</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_Distances &gt; 2.625">
      <PDBx:dev_ideal>0.034</PDBx:dev_ideal>
      <PDBx:dev_ideal_target>0.043</PDBx:dev_ideal_target>
      <PDBx:number>39</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_Peptide Planes">
      <PDBx:dev_ideal>0.002</PDBx:dev_ideal>
      <PDBx:dev_ideal_target>0.010</PDBx:dev_ideal_target>
      <PDBx:number>59</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_Ring and other planes">
      <PDBx:dev_ideal>0.014</PDBx:dev_ideal>
      <PDBx:dev_ideal_target>0.010</PDBx:dev_ideal_target>
      <PDBx:number>26</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4">
      <PDBx:dev_ideal>0.106</PDBx:dev_ideal>
      <PDBx:dev_ideal_target xsi:nil="true" />
      <PDBx:number>212</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6">
      <PDBx:dev_ideal>0.101</PDBx:dev_ideal>
      <PDBx:dev_ideal_target xsi:nil="true" />
      <PDBx:number>288</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0">
      <PDBx:dev_ideal>0.077</PDBx:dev_ideal>
      <PDBx:dev_ideal_target xsi:nil="true" />
      <PDBx:number>6</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2">
      <PDBx:dev_ideal>0.114</PDBx:dev_ideal>
      <PDBx:dev_ideal_target xsi:nil="true" />
      <PDBx:number>10</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4">
      <PDBx:dev_ideal>0.119</PDBx:dev_ideal>
      <PDBx:dev_ideal_target xsi:nil="true" />
      <PDBx:number>215</PDBx:number>
   </PDBx:refine_ls_restr>
   <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4">
      <PDBx:dev_ideal>0.106</PDBx:dev_ideal>
      <PDBx:dev_ideal_target xsi:nil="true" />
      <PDBx:number>461</PDBx:number>
   </PDBx:refine_ls_restr>
</PDBx:refine_ls_restrCategory>
<PDBx:refine_ls_restr_typeCategory>
   <PDBx:refine_ls_restr_type type="RESTRAIN_Distances &lt; 2.12">
      <PDBx:distance_cutoff_high>2.12</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low xsi:nil="true" />
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625">
      <PDBx:distance_cutoff_high>2.625</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low>2.12</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_Distances &gt; 2.625">
      <PDBx:distance_cutoff_high xsi:nil="true" />
      <PDBx:distance_cutoff_low>2.625</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_Peptide Planes">
      <PDBx:distance_cutoff_high xsi:nil="true" />
      <PDBx:distance_cutoff_low xsi:nil="true" />
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_Ring and other planes">
      <PDBx:distance_cutoff_high xsi:nil="true" />
      <PDBx:distance_cutoff_low xsi:nil="true" />
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4">
      <PDBx:distance_cutoff_high>1.4</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low>1.2</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6">
      <PDBx:distance_cutoff_high>1.6</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low>1.4</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0">
      <PDBx:distance_cutoff_high>2.0</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low>1.8</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2">
      <PDBx:distance_cutoff_high>2.2</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low>2.0</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4">
      <PDBx:distance_cutoff_high>2.4</PDBx:distance_cutoff_high>
      <PDBx:distance_cutoff_low>2.2</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
   <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4">
      <PDBx:distance_cutoff_high xsi:nil="true" />
      <PDBx:distance_cutoff_low>2.4</PDBx:distance_cutoff_low>
   </PDBx:refine_ls_restr_type>
</PDBx:refine_ls_restr_typeCategory>

Complex Type Information

Model

PDBx:refine_ls_restr_type*
Children: PDBx:refine_ls_restr_type

Used By

Element PDBx:datablockType/PDBx:refine_ls_restr_typeCategory

Source 

<xsd:complexType name="refine_ls_restr_typeType">
  <xsd:annotation>
    <xsd:documentation xml:lang="en">Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement. Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. <PDBx:refine_ls_restrCategory> <PDBx:refine_ls_restr type="RESTRAIN_Distances &lt; 2.12"> <PDBx:dev_ideal>0.005</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.022</PDBx:dev_ideal_target> <PDBx:number>509</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625"> <PDBx:dev_ideal>0.016</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.037</PDBx:dev_ideal_target> <PDBx:number>671</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Distances &gt; 2.625"> <PDBx:dev_ideal>0.034</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.043</PDBx:dev_ideal_target> <PDBx:number>39</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Peptide Planes"> <PDBx:dev_ideal>0.002</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.010</PDBx:dev_ideal_target> <PDBx:number>59</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_Ring and other planes"> <PDBx:dev_ideal>0.014</PDBx:dev_ideal> <PDBx:dev_ideal_target>0.010</PDBx:dev_ideal_target> <PDBx:number>26</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"> <PDBx:dev_ideal>0.106</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>212</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"> <PDBx:dev_ideal>0.101</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>288</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"> <PDBx:dev_ideal>0.077</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>6</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"> <PDBx:dev_ideal>0.114</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>10</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"> <PDBx:dev_ideal>0.119</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>215</PDBx:number> </PDBx:refine_ls_restr> <PDBx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4"> <PDBx:dev_ideal>0.106</PDBx:dev_ideal> <PDBx:dev_ideal_target xsi:nil="true" /> <PDBx:number>461</PDBx:number> </PDBx:refine_ls_restr> </PDBx:refine_ls_restrCategory> <PDBx:refine_ls_restr_typeCategory> <PDBx:refine_ls_restr_type type="RESTRAIN_Distances &lt; 2.12"> <PDBx:distance_cutoff_high>2.12</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low xsi:nil="true" /> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625"> <PDBx:distance_cutoff_high>2.625</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>2.12</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Distances &gt; 2.625"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low>2.625</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Peptide Planes"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low xsi:nil="true" /> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_Ring and other planes"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low xsi:nil="true" /> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"> <PDBx:distance_cutoff_high>1.4</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>1.2</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"> <PDBx:distance_cutoff_high>1.6</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>1.4</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"> <PDBx:distance_cutoff_high>2.0</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>1.8</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"> <PDBx:distance_cutoff_high>2.2</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>2.0</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"> <PDBx:distance_cutoff_high>2.4</PDBx:distance_cutoff_high> <PDBx:distance_cutoff_low>2.2</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> <PDBx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4"> <PDBx:distance_cutoff_high xsi:nil="true" /> <PDBx:distance_cutoff_low>2.4</PDBx:distance_cutoff_low> </PDBx:refine_ls_restr_type> </PDBx:refine_ls_restr_typeCategory></xsd:documentation>
  </xsd:annotation>
  <xsd:sequence>
    <xsd:element name="refine_ls_restr_type" minOccurs="0" maxOccurs="unbounded">
      <xsd:complexType>
        <xsd:all>
          <xsd:element name="distance_cutoff_high" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The upper limit in angstroms of the distance range applied to the current restraint type.</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:decimal">
                <xsd:minInclusive value="0.0"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
          <xsd:element name="distance_cutoff_low" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The lower limit in angstroms of the distance range applied to the current restraint type.</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:decimal">
                <xsd:minInclusive value="0.0"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
        </xsd:all>
        <xsd:attribute name="type" use="required" type="xsd:string">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">This data item is a pointer to attribute type in category refine_ls_restr in the REFINE_LS_RESTR category.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
      </xsd:complexType>
    </xsd:element>
  </xsd:sequence>
</xsd:complexType>