<xsd:element name="diffrn_reflns" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="av_R_equivalents" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities.</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="av_sigmaI_over_netI" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.</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="av_unetI_over_netI" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Measure [sum u(net I)|/sum|net I|] for all measured reflections.</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="limit_h_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum value of the Miller index h for the reflection data specified by attribute index_h in category diffrn_refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_h_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The minimum value of the Miller index h for the reflection data specified by attribute index_h in category diffrn_refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_k_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum value of the Miller index k for the reflection data specified by attribute index_k in category diffrn_refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_k_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The minimum value of the Miller index k for the reflection data specified by attribute index_k in category diffrn_refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_l_max" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The maximum value of the Miller index l for the reflection data specified by attribute index_l in category diffrn_refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="limit_l_min" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The minimum value of the Miller index l for the reflection data specified by attribute index_l in category diffrn_refln.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of measured intensities, excluding reflections that are classified as systematically absent.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rmerge_I_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The R factor for merging the reflections that satisfy the resolution limits established by attribute d_resolution_high in category diffrn_reflns and attribute d_resolution_low in category diffrn_reflns and the observation limit established by attribute observed_criterion. in category diffrn_reflns Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)] I~j~ = the intensity of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_Rsym_value" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The R factor for averaging the symmetry related reflections to a unique data set.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_chi_squared" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">Overall Chi-squared statistic for the data set.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_d_res_high" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The highest resolution for the interplanar spacings in the reflection data set. This is the smallest d value.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_d_res_low" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The lowest resolution for the interplanar spacings in the reflection data set. This is the largest d value.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_number_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of reflections satisfying the observation criterion as in attribute pdbx_observed_criterion in category diffrn_reflns</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_observed_criterion" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_percent_possible_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by attribute observed_criterion. in category diffrn_reflns</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_redundancy" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The overall redundancy for the data set.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_rejects" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of rejected reflections in the data set. The reflections may be rejected by setting the observation criterion, attribute observed_criterion in category diffrn_reflns.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="reduction_process" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of the process used to reduce the intensity data into structure-factor magnitudes. data averaged using Fisher test</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="theta_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Maximum theta angle in degrees for the measured diffraction intensities.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="theta_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Minimum theta angle in degrees for the measured diffraction intensities.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="transf_matrix11" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix12" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix13" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix21" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix22" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix23" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix31" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix32" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="transf_matrix33" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="diffrn_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category diffrn in the DIFFRN category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element> |