<xsd:complexType name="reflnType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. <PDBx:reflnCategory> <PDBx:refln index_h="2" index_k="0" index_l="0"> <PDBx:F_squared_calc>85.57</PDBx:F_squared_calc> <PDBx:F_squared_meas>58.90</PDBx:F_squared_meas> <PDBx:F_squared_sigma>1.45</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="3" index_k="0" index_l="0"> <PDBx:F_squared_calc>15718.18</PDBx:F_squared_calc> <PDBx:F_squared_meas>15631.06</PDBx:F_squared_meas> <PDBx:F_squared_sigma>30.40</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="4" index_k="0" index_l="0"> <PDBx:F_squared_calc>55613.11</PDBx:F_squared_calc> <PDBx:F_squared_meas>49840.09</PDBx:F_squared_meas> <PDBx:F_squared_sigma>61.86</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="5" index_k="0" index_l="0"> <PDBx:F_squared_calc>246.85</PDBx:F_squared_calc> <PDBx:F_squared_meas>241.86</PDBx:F_squared_meas> <PDBx:F_squared_sigma>10.02</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="6" index_k="0" index_l="0"> <PDBx:F_squared_calc>82.16</PDBx:F_squared_calc> <PDBx:F_squared_meas>69.97</PDBx:F_squared_meas> <PDBx:F_squared_sigma>1.93</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="7" index_k="0" index_l="0"> <PDBx:F_squared_calc>1133.62</PDBx:F_squared_calc> <PDBx:F_squared_meas>947.79</PDBx:F_squared_meas> <PDBx:F_squared_sigma>11.78</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="8" index_k="0" index_l="0"> <PDBx:F_squared_calc>2558.04</PDBx:F_squared_calc> <PDBx:F_squared_meas>2453.33</PDBx:F_squared_meas> <PDBx:F_squared_sigma>20.44</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="9" index_k="0" index_l="0"> <PDBx:F_squared_calc>283.88</PDBx:F_squared_calc> <PDBx:F_squared_meas>393.66</PDBx:F_squared_meas> <PDBx:F_squared_sigma>7.79</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> <PDBx:refln index_h="10" index_k="0" index_l="0"> <PDBx:F_squared_calc>283.70</PDBx:F_squared_calc> <PDBx:F_squared_meas>171.98</PDBx:F_squared_meas> <PDBx:F_squared_sigma>4.26</PDBx:F_squared_sigma> <PDBx:status>o</PDBx:status> </PDBx:refln> </PDBx:reflnCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="A_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of structure-factor component A in electrons. A = |F|cos(phase)</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="A_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of structure-factor component A in arbitrary units. A = |F|cos(phase)</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="A_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of structure-factor component A in electrons. A = |F|cos(phase)</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="A_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of structure-factor component A in arbitrary units. A = |F|cos(phase)</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="B_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of structure-factor component B in electrons. B = |F|sin(phase)</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="B_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of structure-factor component B in arbitrary units. B = |F|sin(phase)</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="B_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of structure-factor component B in electrons. B = |F|sin(phase)</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="B_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of structure-factor component B in arbitrary units. B = |F|sin(phase)</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_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of the structure factor 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_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of the structure factor 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" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of the structure factor 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 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 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 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:element name="F_squared_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of the squared structure factor in electrons squared.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="electrons_squared" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_squared_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of the squared structure factor in electrons squared.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="electrons_squared" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_squared_sigma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (derived from measurement) of the squared structure factor in electrons squared.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="electrons_squared" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="class_code" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The code identifying the class to which this reflection has been assigned. This code must match a value of attribute code. in category reflns_class Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="crystal_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="d_spacing" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression attribute d_spacing in category refln = 2/(_refln.sint/lambda).</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="fom" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi.</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="include_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="o"/>
<xsd:enumeration value="<"/>
<xsd:enumeration value="-"/>
<xsd:enumeration value="x"/>
<xsd:enumeration value="h"/>
<xsd:enumeration value="l"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="intensity_calc" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of the intensity in the same units as attribute intensity_meas in category refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="intensity_meas" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured value of the intensity.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="intensity_sigma" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (derived from measurement) of the intensity in the same units as attribute intensity_meas in category refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mean_path_length_tbar" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Mean path length in millimetres through the crystal for this reflection.</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_DELFWT" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The weighted structure factor amplitude for the mFo-DFc map.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_DELPHWT" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The weighted phase for the mFo-DFc map.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_FWT" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The weighted structure factor amplitude for the 2mFo-DFc map.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_F_calc_part_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of the structure factor in arbitrary units reflecting only the contribution of the solvent model.</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="pdbx_F_calc_with_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated value of the structure factor in arbitrary units including the contribution of the solvent model.</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="pdbx_F_minus" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The structure factor F(-h,-k,-l) of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_F_minus_sigma" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (derived from measurement) of the structure factor F(-h,-k,-l) of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_F_plus" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The structure factor F(h,k,l) of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_F_plus_sigma" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (derived from measurement) of the structure factor F(h,k,l) of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_HL_A_iso" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_HL_B_iso" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_HL_C_iso" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_HL_D_iso" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_I_minus" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The intensity of the I(-h,-k,-l) partner of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_I_minus_sigma" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (derived from measurement) of the intensity I(-h,-k,-l) partner of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_I_plus" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The intensity of the I(h,k,l) partner of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_I_plus_sigma" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The standard uncertainty (derived from measurement) of the intensity I(h,k,l) partner of the Friedel pair.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_PHWT" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The weighted phase for the 2mFo-DFc map.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_anom_difference" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l).</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_anom_difference_sigma" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The the standard deviation of the amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l).</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_diffrn_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">An optional identifier for the diffraction data set containing this reflection.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_fiber_F_meas_au" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured diffraction amplitude for this fiber reflection in arbitrary units.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_fiber_coordinate" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The coordinate position in reciprocal space along the fiber layer line for this reflection.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_fiber_layer" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The fiber layer line for this reflection.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_phase_calc_part_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated structure-factor phase in degrees reflecting only the contribution of the solvent model.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_phase_calc_with_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated structure-factor phase in degrees including the contribution of the solvent model.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_r_free_flag" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The R-free flag originally assigned to the reflection. The convention used for labeling the work and test sets differs depending on choice of data processing software and refinement program.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="phase_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The calculated structure-factor phase in degrees.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="phase_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The measured structure-factor phase in degrees.</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:decimal">
<xsd:attribute fixed="degrees" name="units" type="xsd:string" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="refinement_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Status of a reflection in the structure-refinement process.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="incl"/>
<xsd:enumeration value="excl"/>
<xsd:enumeration value="extn"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="scale_group_code" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute group_code in category reflns_scale in the REFLNS_SCALE category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="sint_over_lambda" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The (sin theta)/lambda value in reciprocal angstroms for this reflection.</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="status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="o"/>
<xsd:enumeration value="<"/>
<xsd:enumeration value="-"/>
<xsd:enumeration value="x"/>
<xsd:enumeration value="h"/>
<xsd:enumeration value="l"/>
<xsd:enumeration value="f"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="symmetry_epsilon" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="48"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="symmetry_multiplicity" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor magnitudes because of the space-group symmetry and the Friedel relationship.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="48"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wavelength" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.</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="wavelength_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute wavelength_id in category diffrn_radiation in the DIFFRN_RADIATION category.</xsd:documentation>
</xsd:annotation>
</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 the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.</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 the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.</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 the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |