PDBx:refine_occupancyType

<xsd:complexType name="refine_occupancyType">
  <xsd:annotation>
    <xsd:documentation xml:lang="en">Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:refine_occupancyCategory> <PDBx:refine_occupancy class="protein" pdbx_refine_id="X-ray"> <PDBx:details xsi:nil="true" /> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>1.00</PDBx:value> </PDBx:refine_occupancy> <PDBx:refine_occupancy class="solvent" pdbx_refine_id="X-ray"> <PDBx:details xsi:nil="true" /> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>1.00</PDBx:value> </PDBx:refine_occupancy> <PDBx:refine_occupancy class="inhibitor orientation 1" pdbx_refine_id="X-ray"> <PDBx:details xsi:nil="true" /> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>0.65</PDBx:value> </PDBx:refine_occupancy> <PDBx:refine_occupancy class="inhibitor orientation 2" pdbx_refine_id="X-ray"> <PDBx:details> The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation.</PDBx:details> <PDBx:treatment>fix</PDBx:treatment> <PDBx:value>0.35</PDBx:value> </PDBx:refine_occupancy> </PDBx:refine_occupancyCategory></xsd:documentation>
  </xsd:annotation>
  <xsd:sequence>
    <xsd:element name="refine_occupancy" minOccurs="0" maxOccurs="unbounded">
      <xsd:complexType>
        <xsd:all>
          <xsd:element name="details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">A description of special aspects of the occupancy refinement for a class of atoms described in attribute class in category refine_occupancy. The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="treatment" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The treatment of occupancies for a class of atoms described in attribute class in category refine_occupancy.</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:string">
                <xsd:enumeration value="fix"/>
                <xsd:enumeration value="ref"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
          <xsd:element name="value" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The value of occupancy assigned to a class of atoms defined in attribute class in category refine_occupancy. Meaningful only for atoms with fixed occupancy. 1.0 0.41</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:decimal">
                <xsd:minInclusive value="0.0"/>
                <xsd:maxInclusive value="1.0"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
        </xsd:all>
        <xsd:attribute name="class" use="required" type="xsd:string">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The class of atoms treated similarly for occupancy refinement. all protein solvent sugar-phosphate backbone</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
        <xsd:attribute name="pdbx_refine_id" use="required" 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_occupancy can be used to distinguish the results of joint refinements.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
      </xsd:complexType>
    </xsd:element>
  </xsd:sequence>
</xsd:complexType>