<xsd:complexType name="entityType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:entityCategory> <PDBx:entity id="1"> <PDBx:details> The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer.</PDBx:details> <PDBx:formula_weight>10916</PDBx:formula_weight> <PDBx:type>polymer</PDBx:type> </PDBx:entity> <PDBx:entity id="2"> <PDBx:details xsi:nil="true" /> <PDBx:formula_weight>762</PDBx:formula_weight> <PDBx:type>non-polymer</PDBx:type> </PDBx:entity> <PDBx:entity id="3"> <PDBx:details xsi:nil="true" /> <PDBx:formula_weight>18</PDBx:formula_weight> <PDBx:type>water</PDBx:type> </PDBx:entity> </PDBx:entityCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="entity" 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 entity.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="formula_weight" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Formula mass in daltons of the entity.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_description" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of the entity. Corresponds to the compound name in the PDB format. DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3') PROFLAVINE PROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1))</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_ec" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Enzyme Commission (EC) number(s) 2.7.7.7</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_formula_weight_exptl" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Experimentally determined formula mass in daltons of the entity</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_formula_weight_exptl_method" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Method used to determine attribute pdbx_formula_weight_exptl in category entity. MASS SPEC</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="MASS SPEC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_fragment" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Entity fragment description(s). KLENOW FRAGMENT REPLICASE OPERATOR HAIRPIN C-TERMINAL DOMAIN</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_modification" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Description(s) of any chemical or post-translational modifications</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_mutation" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Details about any entity mutation(s). Y31H DEL(298-323)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_number_of_molecules" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">A place holder for the number of molecules of the entity in the entry. 1.0 2.0 3.0</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_parent_entity_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">An identifier for the parent entity if this entity is part of a complex entity. For instance a chimeric entity may be decomposed into several independent chemical entities where each component entity was obtained from a different source. 1 2 3</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_target_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute target_id in category entity points to a TARGETDB target idenitifier from which this entity was generated.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="src_method" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="nat"/>
<xsd:enumeration value="man"/>
<xsd:enumeration value="syn"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="polymer"/>
<xsd:enumeration value="non-polymer"/>
<xsd:enumeration value="macrolide"/>
<xsd:enumeration value="water"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute id in category entity must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |