<xsd:complexType name="phasing_setType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block. Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. <PDBx:phasing_setCategory> <PDBx:phasing_set id="NS1-96"> <PDBx:cell_angle_alpha>90.0</PDBx:cell_angle_alpha> <PDBx:cell_angle_beta>90.0</PDBx:cell_angle_beta> <PDBx:cell_angle_gamma>90.0</PDBx:cell_angle_gamma> <PDBx:cell_length_a>38.63</PDBx:cell_length_a> <PDBx:cell_length_b>38.63</PDBx:cell_length_b> <PDBx:cell_length_c>82.88</PDBx:cell_length_c> <PDBx:detector_specific>RXII</PDBx:detector_specific> <PDBx:detector_type>image plate</PDBx:detector_type> <PDBx:radiation_wavelength>1.5145</PDBx:radiation_wavelength> </PDBx:phasing_set> </PDBx:phasing_setCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="phasing_set" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cell_angle_alpha" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Unit-cell angle alpha for this data set in degrees.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_angle_beta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Unit-cell angle beta for this data set in degrees.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_angle_gamma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Unit-cell angle gamma for this data set in degrees.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_length_a" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Unit-cell length a for this data set in angstroms.</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="cell_length_b" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Unit-cell length b for this data set in angstroms.</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="cell_length_c" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Unit-cell length c for this data set in angstroms.</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="detector_specific" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The particular radiation detector. In general, this will be a manufacturer, description, model number or some combination of these. Siemens model x Kodak XG MAR Research model y</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="detector_type" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The general class of the radiation detector. multiwire imaging plate CCD film</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution.</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="pdbx_d_res_low" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.</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="pdbx_temp_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute pdbx_temp_details in category phasing_set describes any special details about the data collection temperature for this phasing data set.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="radiation_source_specific" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The particular source of radiation. In general, this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources. Rigaku RU200 Philips fine focus Mo NSLS beamline X8C</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="radiation_wavelength" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean wavelength of the radiation used to measure this data set.</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="temp" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The temperature in kelvins at which the data set was measured.</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="id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The value of attribute id in category phasing_set must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier. KAu(CN)2 K2HgI4</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |