PDBx:pdbx_diffrn_reflns_shellType

<xsd:complexType name="pdbx_diffrn_reflns_shellType">
  <xsd:annotation>
    <xsd:documentation xml:lang="en">Data items in the DIFFRN_REFLNS_SHELL category record details about the reflection data set within shells of resolution. Example 1 - diffraction properties with shells <PDBx:pdbx_diffrn_reflns_shellCategory> <PDBx:pdbx_diffrn_reflns_shell d_res_high="5.18" d_res_low="50.00" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.029</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.154</PDBx:chi_squared> <PDBx:number_obs>11791</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="4.11" d_res_low="5.18" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.033</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.098</PDBx:chi_squared> <PDBx:number_obs>11717</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="3.59" d_res_low="4.11" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.043</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.044</PDBx:chi_squared> <PDBx:number_obs>11792</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="3.26" d_res_low="3.59" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.059</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.104</PDBx:chi_squared> <PDBx:number_obs>11718</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="3.03" d_res_low="3.26" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.087</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.160</PDBx:chi_squared> <PDBx:number_obs>11753</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="2.85" d_res_low="3.03" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.130</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.169</PDBx:chi_squared> <PDBx:number_obs>11811</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="2.71" d_res_low="2.85" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.174</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.170</PDBx:chi_squared> <PDBx:number_obs>11752</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> <PDBx:pdbx_diffrn_reflns_shell d_res_high="2.59" d_res_low="2.71" diffrn_id="1"> <PDBx:Rmerge_I_obs>0.227</PDBx:Rmerge_I_obs> <PDBx:chi_squared>1.165</PDBx:chi_squared> <PDBx:number_obs>11767</PDBx:number_obs> <PDBx:percent_possible_obs>100.000</PDBx:percent_possible_obs> </PDBx:pdbx_diffrn_reflns_shell> </PDBx:pdbx_diffrn_reflns_shellCategory></xsd:documentation>
  </xsd:annotation>
  <xsd:sequence>
    <xsd:element name="pdbx_diffrn_reflns_shell" minOccurs="0" maxOccurs="unbounded">
      <xsd:complexType>
        <xsd:all>
          <xsd:element name="Rmerge_I_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The R factor for the reflections that satisfy the merging criteria for the resolution shell.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="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 for the resolution shell.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="chi_squared" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The overall Chi-squared statistic for the resolution shell.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="number_obs" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The number of observed reflections in the resolution shell.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="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 attribute d_resolution_high in category diffrn_reflns_shell and attribute d_resolution_low in category diffrn_reflns_shell and the observation limit established by attribute observed_criterion. in category diffrn_reflns</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="redundancy" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The overall redundancy for the resolution shell.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="rejects" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The number of rejected reflections in the resolution shell</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
        </xsd:all>
        <xsd:attribute name="d_res_high" use="required" type="xsd:decimal">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The highest resolution for the interplanar spacings in the resolution shell.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
        <xsd:attribute name="d_res_low" use="required" type="xsd:decimal">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The lowest resolution for the interplanar spacings in the resolution shell.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
        <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. This item distingush the different data sets</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
      </xsd:complexType>
    </xsd:element>
  </xsd:sequence>
</xsd:complexType>