PDBx:refine_ls_restr_ncsType 

Data items in the REFINE_LS_RESTR_NCS category record details
about the restraints applied to atom positions in domains
related by noncrystallographic symmetry during least-squares
refinement, and also about the deviation of the restrained
atomic parameters at the end of the refinement.  It is
expected that these values will only be reported once for each
set of restrained domains.

    Example 1 - based on laboratory records for the collagen-like
                peptide, HYP-.
<PDBx:refine_ls_restr_ncsCategory>
   <PDBx:refine_ls_restr_ncs pdbx_ordinal="1">
      <PDBx:dom_id>d2</PDBx:dom_id>
      <PDBx:ncs_model_details>
NCS restraint for pseudo-twofold symmetry between domains
d1 and d2.  Position weight coefficient given in
Kcal/(mol \&#37;A^2^) and isotropic B weight coefficient given
in \&#37;A^2^.</PDBx:ncs_model_details>
      <PDBx:pdbx_asym_id>A</PDBx:pdbx_asym_id>
      <PDBx:pdbx_ens_id>1</PDBx:pdbx_ens_id>
      <PDBx:pdbx_refine_id>X-ray</PDBx:pdbx_refine_id>
      <PDBx:pdbx_type>medium positional</PDBx:pdbx_type>
      <PDBx:rms_dev_B_iso>0.16</PDBx:rms_dev_B_iso>
      <PDBx:rms_dev_position>0.09</PDBx:rms_dev_position>
      <PDBx:weight_B_iso>2.0</PDBx:weight_B_iso>
      <PDBx:weight_position>300.0</PDBx:weight_position>
   </PDBx:refine_ls_restr_ncs>
</PDBx:refine_ls_restr_ncsCategory>

Complex Type Information

Model

PDBx:refine_ls_restr_ncs*
Children: PDBx:refine_ls_restr_ncs

Used By

Element PDBx:datablockType/PDBx:refine_ls_restr_ncsCategory

Source 

<xsd:complexType name="refine_ls_restr_ncsType">
  <xsd:annotation>
    <xsd:documentation xml:lang="en">Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <PDBx:refine_ls_restr_ncsCategory> <PDBx:refine_ls_restr_ncs pdbx_ordinal="1"> <PDBx:dom_id>d2</PDBx:dom_id> <PDBx:ncs_model_details> NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \&#37;A^2^) and isotropic B weight coefficient given in \&#37;A^2^.</PDBx:ncs_model_details> <PDBx:pdbx_asym_id>A</PDBx:pdbx_asym_id> <PDBx:pdbx_ens_id>1</PDBx:pdbx_ens_id> <PDBx:pdbx_refine_id>X-ray</PDBx:pdbx_refine_id> <PDBx:pdbx_type>medium positional</PDBx:pdbx_type> <PDBx:rms_dev_B_iso>0.16</PDBx:rms_dev_B_iso> <PDBx:rms_dev_position>0.09</PDBx:rms_dev_position> <PDBx:weight_B_iso>2.0</PDBx:weight_B_iso> <PDBx:weight_position>300.0</PDBx:weight_position> </PDBx:refine_ls_restr_ncs> </PDBx:refine_ls_restr_ncsCategory></xsd:documentation>
  </xsd:annotation>
  <xsd:sequence>
    <xsd:element name="refine_ls_restr_ncs" minOccurs="0" maxOccurs="unbounded">
      <xsd:complexType>
        <xsd:all>
          <xsd:element name="dom_id" minOccurs="1" maxOccurs="1" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category struct_ncs_dom in the STRUCT_NCS_DOM category.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="ncs_model_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">Special aspects of the manner in which noncrystallographic restraints were applied to atomic parameters in the domain specified by attribute dom_id in category refine_ls_restr_ncs and equivalent atomic parameters in the domains against which it was restrained.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_asym_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">A reference to attribute id in category struct_asym.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_auth_asym_id" minOccurs="1" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">A reference to the PDB Chain ID</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_ens_id" minOccurs="1" maxOccurs="1" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_number" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">Records the number restraints in the contributing to the RMS statistic.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_refine_id" minOccurs="1" maxOccurs="1" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_ls_restr_ncs can be used to distinguish the results of joint refinements.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_rms" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">Records the standard deviation in the restraint between NCS related domains.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_type" minOccurs="1" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The type of NCS restraint. (for example: tight positional)</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="pdbx_weight" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">Records the weight used for NCS restraint.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="rms_dev_B_iso" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The root-mean-square deviation in equivalent isotropic displacement parameters in the domain specified by attribute dom_id in category refine_ls_restr_ncs and in the domains against which it was restrained.</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="rms_dev_position" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The root-mean-square deviation in equivalent atom positions in the domain specified by attribute dom_id in category refine_ls_restr_ncs and in the domains against which it was restrained.</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="weight_B_iso" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The value of the weighting coefficient used in noncrystallographic symmetry restraint of isotropic displacement parameters in the domain specified by attribute dom_id in category refine_ls_restr_ncs to equivalent isotropic displacement parameters in the domains against which it was restrained.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="weight_position" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The value of the weighting coefficient used in noncrystallographic symmetry restraint of atom positions in the domain specified by attribute dom_id in category refine_ls_restr_ncs to equivalent atom positions in the domains against which it was restrained.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
        </xsd:all>
        <xsd:attribute name="pdbx_ordinal" use="required" type="xsd:integer">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">An ordinal index for the list of NCS restraints.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
      </xsd:complexType>
    </xsd:element>
  </xsd:sequence>
</xsd:complexType>