Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; attribute set_id in category phasing_set_refln indicates the data set to which a given record corresponds. Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1. <PDBx:phasing_set_reflnCategory> <PDBx:phasing_set_refln index_h="15" index_k="15" index_l="32" set_id="NS1-96"> <PDBx:F_meas_au>181.79</PDBx:F_meas_au> <PDBx:F_meas_sigma_au>3.72</PDBx:F_meas_sigma_au> </PDBx:phasing_set_refln> </PDBx:phasing_set_reflnCategory> |
<xsd:complexType name="phasing_set_reflnType"> <xsd:annotation> <xsd:documentation xml:lang="en">Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; attribute set_id in category phasing_set_refln indicates the data set to which a given record corresponds. Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1. <PDBx:phasing_set_reflnCategory> <PDBx:phasing_set_refln index_h="15" index_k="15" index_l="32" set_id="NS1-96"> <PDBx:F_meas_au>181.79</PDBx:F_meas_au> <PDBx:F_meas_sigma_au>3.72</PDBx:F_meas_sigma_au> </PDBx:phasing_set_refln> </PDBx:phasing_set_reflnCategory></xsd:documentation> </xsd:annotation> <xsd:sequence> <xsd:element name="phasing_set_refln" minOccurs="0" maxOccurs="unbounded"> <xsd:complexType> <xsd:all> <xsd:element name="F_meas" minOccurs="0" maxOccurs="1" nillable="true"> <xsd:annotation> <xsd:documentation xml:lang="en">The measured value of the structure factor for this reflection in this data set in electrons.</xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:simpleContent> <xsd:extension base="xsd:decimal"> <xsd:attribute fixed="electrons" name="units" type="xsd:string" use="optional"/> </xsd:extension> </xsd:simpleContent> </xsd:complexType> </xsd:element> <xsd:element name="F_meas_au" minOccurs="0" maxOccurs="1" nillable="true"> <xsd:annotation> <xsd:documentation xml:lang="en">The measured value of the structure factor for this reflection in this data set in arbitrary units.</xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:simpleContent> <xsd:extension base="xsd:decimal"> <xsd:attribute fixed="arbitrary" name="units" type="xsd:string" use="optional"/> </xsd:extension> </xsd:simpleContent> </xsd:complexType> </xsd:element> <xsd:element name="F_meas_sigma" minOccurs="0" maxOccurs="1" nillable="true"> <xsd:annotation> <xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute F_meas in category phasing_set_refln in electrons.</xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:simpleContent> <xsd:extension base="xsd:decimal"> <xsd:attribute fixed="electrons" name="units" type="xsd:string" use="optional"/> </xsd:extension> </xsd:simpleContent> </xsd:complexType> </xsd:element> <xsd:element name="F_meas_sigma_au" minOccurs="0" maxOccurs="1" nillable="true"> <xsd:annotation> <xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute F_meas_au in category phasing_set_refln in arbitrary units.</xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:simpleContent> <xsd:extension base="xsd:decimal"> <xsd:attribute fixed="arbitrary" name="units" type="xsd:string" use="optional"/> </xsd:extension> </xsd:simpleContent> </xsd:complexType> </xsd:element> </xsd:all> <xsd:attribute name="index_h" use="required" type="xsd:integer"> <xsd:annotation> <xsd:documentation xml:lang="en">Miller index h of this reflection in this data set.</xsd:documentation> </xsd:annotation> </xsd:attribute> <xsd:attribute name="index_k" use="required" type="xsd:integer"> <xsd:annotation> <xsd:documentation xml:lang="en">Miller index k of this reflection in this data set.</xsd:documentation> </xsd:annotation> </xsd:attribute> <xsd:attribute name="index_l" use="required" type="xsd:integer"> <xsd:annotation> <xsd:documentation xml:lang="en">Miller index l of this reflection in this data set.</xsd:documentation> </xsd:annotation> </xsd:attribute> <xsd:attribute name="set_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_set in the PHASING_SET category.</xsd:documentation> </xsd:annotation> </xsd:attribute> </xsd:complexType> </xsd:element> </xsd:sequence> </xsd:complexType> |