<xsd:complexType name="phasing_MIR_der_siteType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_site indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional. <PDBx:phasing_MIR_der_siteCategory> <PDBx:phasing_MIR_der_site der_id="KAu(CN)2" id="1"> <PDBx:B_iso>33.0</PDBx:B_iso> <PDBx:atom_type_symbol>Au</PDBx:atom_type_symbol> <PDBx:fract_x>0.082</PDBx:fract_x> <PDBx:fract_y>0.266</PDBx:fract_y> <PDBx:fract_z>0.615</PDBx:fract_z> <PDBx:occupancy>0.40</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="KAu(CN)2" id="2"> <PDBx:B_iso>25.9</PDBx:B_iso> <PDBx:atom_type_symbol>Au</PDBx:atom_type_symbol> <PDBx:fract_x>0.607</PDBx:fract_x> <PDBx:fract_y>0.217</PDBx:fract_y> <PDBx:fract_z>0.816</PDBx:fract_z> <PDBx:occupancy>0.03</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="KAu(CN)2" id="3"> <PDBx:B_iso>15.7</PDBx:B_iso> <PDBx:atom_type_symbol>Au</PDBx:atom_type_symbol> <PDBx:fract_x>0.263</PDBx:fract_x> <PDBx:fract_y>0.782</PDBx:fract_y> <PDBx:fract_z>0.906</PDBx:fract_z> <PDBx:occupancy>0.02</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="1"> <PDBx:B_iso>33.7</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.048</PDBx:fract_x> <PDBx:fract_y>0.286</PDBx:fract_y> <PDBx:fract_z>0.636</PDBx:fract_z> <PDBx:occupancy>0.63</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="2"> <PDBx:B_iso>36.7</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.913</PDBx:fract_x> <PDBx:fract_y>0.768</PDBx:fract_y> <PDBx:fract_z>0.889</PDBx:fract_z> <PDBx:occupancy>0.34</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="3"> <PDBx:B_iso>24.2</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.974</PDBx:fract_x> <PDBx:fract_y>0.455</PDBx:fract_y> <PDBx:fract_z>0.974</PDBx:fract_z> <PDBx:occupancy>0.23</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="4"> <PDBx:B_iso>14.7</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.903</PDBx:fract_x> <PDBx:fract_y>0.836</PDBx:fract_y> <PDBx:fract_z>0.859</PDBx:fract_z> <PDBx:occupancy>0.28</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="5"> <PDBx:B_iso>6.4</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.489</PDBx:fract_x> <PDBx:fract_y>0.200</PDBx:fract_y> <PDBx:fract_z>0.885</PDBx:fract_z> <PDBx:occupancy>0.07</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K2HgI4" id="6"> <PDBx:B_iso>32.9</PDBx:B_iso> <PDBx:atom_type_symbol>Hg</PDBx:atom_type_symbol> <PDBx:fract_x>0.162</PDBx:fract_x> <PDBx:fract_y>0.799</PDBx:fract_y> <PDBx:fract_z>0.889</PDBx:fract_z> <PDBx:occupancy>0.07</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K3IrCl6" id="1"> <PDBx:B_iso>40.8</PDBx:B_iso> <PDBx:atom_type_symbol>Ir</PDBx:atom_type_symbol> <PDBx:fract_x>0.209</PDBx:fract_x> <PDBx:fract_y>0.739</PDBx:fract_y> <PDBx:fract_z>0.758</PDBx:fract_z> <PDBx:occupancy>0.26</PDBx:occupancy> </PDBx:phasing_MIR_der_site> <PDBx:phasing_MIR_der_site der_id="K3IrCl6" id="2"> <PDBx:B_iso>24.9</PDBx:B_iso> <PDBx:atom_type_symbol>Ir</PDBx:atom_type_symbol> <PDBx:fract_x>0.279</PDBx:fract_x> <PDBx:fract_y>0.613</PDBx:fract_y> <PDBx:fract_z>0.752</PDBx:fract_z> <PDBx:occupancy>0.05</PDBx:occupancy> </PDBx:phasing_MIR_der_site> </PDBx:phasing_MIR_der_siteCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="phasing_MIR_der_site" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_iso" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Isotropic displacement parameter for this heavy-atom site in this derivative.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_iso_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute B_iso in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_x" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_x_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute Cartn_x in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_y" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_y_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute Cartn_y in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_z" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_z_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute Cartn_z in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="atom_type_symbol" minOccurs="1" maxOccurs="1" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy-atom data; in some cases this is the scattering factor for the single heavy atom, in other cases these are the scattering factors for an atomic cluster.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<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 derivative site. binds to His 117 minor site obtained from difference Fourier same as site 2 in the K2HgI4 derivative</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="fract_x" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The x coordinate of this heavy-atom position in this derivative specified as a fraction of attribute length_a in category cell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="fract_x_esd" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute fract_x in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="fract_y" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The y coordinate of this heavy-atom position in this derivative specified as a fraction of attribute length_b in category cell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="fract_y_esd" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute fract_y in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="fract_z" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The z coordinate of this heavy-atom position in this derivative specified as a fraction of attribute length_c in category cell.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="fract_z_esd" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute fract_z in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="occupancy" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site.</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="occupancy_anom" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The relative anomalous occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="occupancy_anom_su" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute occupancy_anom in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="occupancy_iso" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="occupancy_iso_su" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute occupancy_iso in category phasing_MIR_der_site.</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="der_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category phasing_MIR_der in the PHASING_MIR_DER category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute id in category phasing_MIR_der_site must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. 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> |